3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide

C12H17N3O2S2 — CID 114808337

IUPAC3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)S(=O)(=O)NC1CC1
InChIInChI=1S/C12H17N3O2S2/c1-15(19(16,17)14-11-5-6-11)8-9-3-2-4-10(7-9)12(13)18/h2-4,7,11,14H,5-6,8H2,1H3,(H2,13,18)
InChIKeyTUHLPWQYCRBGKK-UHFFFAOYSA-N
MW299.42 g/mol
LogP0.75
Rot. Bonds6

About 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide

3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 114808337) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID114808337
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)S(=O)(=O)NC1CC1
InChIInChI=1S/C12H17N3O2S2/c1-15(19(16,17)14-11-5-6-11)8-9-3-2-4-10(7-9)12(13)18/h2-4,7,11,14H,5-6,8H2,1H3,(H2,13,18)
InChIKeyTUHLPWQYCRBGKK-UHFFFAOYSA-N
XLogP0.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
CID 114808335
3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
CID 62966520
1-cyano-3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzene
CID 113424588
[methyl-[[4-(methylamino)cyclohexyl]sulfamoyl]amino]methylbenzene
CID 79118112
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide
CID 114808343
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[(2,3-dimethylcyclopentyl)sulfamoylmethyl]benzenecarbothioamide
CID 64910438

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide (CID 114808337) is 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)S(=O)(=O)NC1CC1.
What is the InChIKey of 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is TUHLPWQYCRBGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-15(19(16,17)14-11-5-6-11)8-9-3-2-4-10(7-9)12(13)18/h2-4,7,11,14H,5-6,8H2,1H3,(H2,13,18).
What are the key properties of 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide?
3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 299.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 114808337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).