3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide

C17H19ClN2S — CID 102666208

IUPAC3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
SMILESCc1ccc(N(C)Cc2ccc(C(N)=S)cc2Cl)c(C)c1
InChIInChI=1S/C17H19ClN2S/c1-11-4-7-16(12(2)8-11)20(3)10-14-6-5-13(17(19)21)9-15(14)18/h4-9H,10H2,1-3H3,(H2,19,21)
InChIKeyDRMODASDELWSTD-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.23
Rot. Bonds4

About 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide

3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide (PubChem CID 102666208) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
PubChem CID102666208
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
SMILESCc1ccc(N(C)Cc2ccc(C(N)=S)cc2Cl)c(C)c1
InChIInChI=1S/C17H19ClN2S/c1-11-4-7-16(12(2)8-11)20(3)10-14-6-5-13(17(19)21)9-15(14)18/h4-9H,10H2,1-3H3,(H2,19,21)
InChIKeyDRMODASDELWSTD-UHFFFAOYSA-N
XLogP4.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide
CID 106863542
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 102665445
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
3-chloro-4-[(N,2-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666909
4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62970876
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 102666131
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide (CID 102666208) is 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide is Cc1ccc(N(C)Cc2ccc(C(N)=S)cc2Cl)c(C)c1.
What is the InChIKey of 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide?
The InChIKey is DRMODASDELWSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-11-4-7-16(12(2)8-11)20(3)10-14-6-5-13(17(19)21)9-15(14)18/h4-9H,10H2,1-3H3,(H2,19,21).
What are the key properties of 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide?
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide has a molecular weight of 318.87 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).