Cas no 101001-67-6 (1H-Pyrrole-2-carbothioamide,1-(2-methylpropyl)-)
101001-67-6 structure
Product Name:1H-Pyrrole-2-carbothioamide,1-(2-methylpropyl)-
CAS No:101001-67-6
MF:C9H14N2S
MW:182.285860538483
CID:153137
PubChem ID:3063500
Update Time:2025-04-19
1H-Pyrrole-2-carbothioamide,1-(2-methylpropyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-2-carbothioamide,1-(2-methylpropyl)-
- 1-(2-methylpropyl)pyrrole-2-carbothioamide
- 1H-Pyrrole-2-carbothioamide, 1-(2-methylpropyl)-
- 1-(2-Methylpropyl)-1H-pyrrole-2-carbothioamide
- DTXSID50143653
- 101001-67-6
- SCHEMBL10503892
- 1-Isobutylpyrrole-2-carbothioamide
-
- Inchi： 1S/C9H14N2S/c1-7(2)6-11-5-3-4-8(11)9(10)12/h3-5,7H,6H2,1-2H3,(H2,10,12)
- InChI Key： CBIFRIQYHOQDDG-UHFFFAOYSA-N
- SMILES： S=C(C1=CC=CN1CC(C)C)N
Computed Properties
- Exact Mass: 182.08792
- Monoisotopic Mass: 182.088
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 168
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.7
- Topological Polar Surface Area: 63?2
Experimental Properties
- Density: 1.11
- Boiling Point: 300.6°Cat760mmHg
- Flash Point: 135.6°C
- Refractive Index: 1.579
- PSA: 30.95
- LogP: 2.47860
1H-Pyrrole-2-carbothioamide,1-(2-methylpropyl)- Related Literature
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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