2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide

C14H12Cl2N2S — CID 62501590

IUPAC2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2cccc(Cl)c2C(N)=S)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c1-8-5-6-9(7-11(8)16)18-12-4-2-3-10(15)13(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyHNMQZOOSHZVLAO-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.68
Rot. Bonds3

About 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide

2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide (PubChem CID 62501590) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
PubChem CID62501590
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2cccc(Cl)c2C(N)=S)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c1-8-5-6-9(7-11(8)16)18-12-4-2-3-10(15)13(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyHNMQZOOSHZVLAO-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

2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
3-(2-carbamothioyl-3-chloroanilino)benzamide
CID 107811431
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide
CID 62497351
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide
CID 114253632
2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 62501593
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
CID 114882522

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide (CID 62501590) is 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide is Cc1ccc(Nc2cccc(Cl)c2C(N)=S)cc1Cl.
What is the InChIKey of 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide?
The InChIKey is HNMQZOOSHZVLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-8-5-6-9(7-11(8)16)18-12-4-2-3-10(15)13(12)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide?
2-chloro-6-(3-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 2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 62501590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).