3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide

C12H15ClN2S — CID 102666037

IUPAC3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1Cl)C1CC1
InChIInChI=1S/C12H15ClN2S/c1-15(10-4-5-10)7-9-3-2-8(12(14)16)6-11(9)13/h2-3,6,10H,4-5,7H2,1H3,(H2,14,16)
InChIKeyDWRLXOOQJSWFTR-UHFFFAOYSA-N
MW254.79 g/mol
LogP2.57
Rot. Bonds4

About 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide

3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 102666037) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID102666037
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1Cl)C1CC1
InChIInChI=1S/C12H15ClN2S/c1-15(10-4-5-10)7-9-3-2-8(12(14)16)6-11(9)13/h2-3,6,10H,4-5,7H2,1H3,(H2,14,16)
InChIKeyDWRLXOOQJSWFTR-UHFFFAOYSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 102666326
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 102669926
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide (CID 102666037) is 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccc(C(N)=S)cc1Cl)C1CC1.
What is the InChIKey of 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is DWRLXOOQJSWFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-15(10-4-5-10)7-9-3-2-8(12(14)16)6-11(9)13/h2-3,6,10H,4-5,7H2,1H3,(H2,14,16).
What are the key properties of 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide?
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 254.79 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).