2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide

C15H15ClN2S — CID 62948950

IUPAC2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)c(Cl)c2)cc1C
InChIInChI=1S/C15H15ClN2S/c1-9-3-4-11(7-10(9)2)18-12-5-6-13(15(17)19)14(16)8-12/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyNWKFGSCSLDAQSD-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.33
Rot. Bonds3

About 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide

2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide (PubChem CID 62948950) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
PubChem CID62948950
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)c(Cl)c2)cc1C
InChIInChI=1S/C15H15ClN2S/c1-9-3-4-11(7-10(9)2)18-12-5-6-13(15(17)19)14(16)8-12/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyNWKFGSCSLDAQSD-UHFFFAOYSA-N
XLogP4.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(3,4-dimethylanilino)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

4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
2-chloro-4-(3-iodoanilino)benzenecarbothioamide
CID 62948621
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide (CID 62948950) is 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide is Cc1ccc(Nc2ccc(C(N)=S)c(Cl)c2)cc1C.
What is the InChIKey of 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide?
The InChIKey is NWKFGSCSLDAQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-9-3-4-11(7-10(9)2)18-12-5-6-13(15(17)19)14(16)8-12/h3-8,18H,1-2H3,(H2,17,19).
What are the key properties of 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide?
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide has a molecular weight of 290.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 62948950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).