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

C13H9Cl3N2S — CID 55222534

IUPAC4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19)
InChIKeyZWKRKZDSCOWQQG-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.02
Rot. Bonds3

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

4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide (PubChem CID 55222534) has the molecular formula C13H9Cl3N2S and a molecular weight of 331.66 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
PubChem CID55222534
Molecular FormulaC13H9Cl3N2S
Molecular Weight331.66 g/mol
Exact Mass329.96
IUPAC Name4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19)
InChIKeyZWKRKZDSCOWQQG-UHFFFAOYSA-N
XLogP5.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.02
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

4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
5-chloro-2-(3,4-dichloroanilino)benzamide
CID 141087561
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
4-chloro-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727270

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide (CID 55222534) is 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide?
The InChIKey is ZWKRKZDSCOWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19).
What are the key properties of 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide?
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide has a molecular weight of 331.66 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide is sourced from PubChem (CID 55222534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).