3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide

C14H12Cl2N2S — CID 63520106

IUPAC3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2S/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(17)19)7-11(13)16/h2-7,18H,1H3,(H2,17,19)
InChIKeyYPZHSFMLEPCYPX-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.68
Rot. Bonds3

About 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide

3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide (PubChem CID 63520106) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
PubChem CID63520106
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2S/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(17)19)7-11(13)16/h2-7,18H,1H3,(H2,17,19)
InChIKeyYPZHSFMLEPCYPX-UHFFFAOYSA-N
XLogP4.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
CID 63513244
3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide (CID 63520106) is 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide is Cc1ccc(Nc2ccc(C(N)=S)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide?
The InChIKey is YPZHSFMLEPCYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(17)19)7-11(13)16/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide?
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide has a molecular weight of 311.24 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 63520106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).