Cas no 62549-47-7 (Thiourea, N-dodecyl-N'-sec-heptyl-)
62549-47-7 structure
Product Name:Thiourea, N-dodecyl-N'-sec-heptyl-
CAS No:62549-47-7
MF:C20H42N2S
MW:342.625884532928
CID:440668
PubChem ID:20322759
Update Time:2025-04-19
Thiourea, N-dodecyl-N'-sec-heptyl- Chemical and Physical Properties
Names and Identifiers
-
- Thiourea, N-dodecyl-N'-sec-heptyl-
- 1-dodecyl-3-heptan-2-ylthiourea
- SCHEMBL11595113
- DTXSID30605284
- N-Dodecyl-N'-heptan-2-ylthiourea
- 62549-47-7
-
- Inchi： 1S/C20H42N2S/c1-4-6-8-9-10-11-12-13-14-16-18-21-20(23)22-19(3)17-15-7-5-2/h19H,4-18H2,1-3H3,(H2,21,22,23)
- InChI Key： DDUBZUPVWYYPMH-UHFFFAOYSA-N
- SMILES： S=C(NCCCCCCCCCCCC)NC(C)CCCCC
Computed Properties
- Exact Mass: 342.30716
- Monoisotopic Mass: 342.30687052g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 23
- Rotatable Bond Count: 16
- Complexity: 256
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 8.3
- Topological Polar Surface Area: 56.2?2
Experimental Properties
- PSA: 24.06
Thiourea, N-dodecyl-N'-sec-heptyl- Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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