3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide

C13H9Cl3N2S — CID 63517995

IUPAC3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2S/c14-8-4-9(15)6-10(5-8)18-12-2-1-7(13(17)19)3-11(12)16/h1-6,18H,(H2,17,19)
InChIKeyAHENCRXNTNMYTB-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.02
Rot. Bonds3

About 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide

3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide (PubChem CID 63517995) has the molecular formula C13H9Cl3N2S and a molecular weight of 331.66 g/mol. Its IUPAC name is 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
PubChem CID63517995
Molecular FormulaC13H9Cl3N2S
Molecular Weight331.66 g/mol
Exact Mass329.96
IUPAC Name3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2S/c14-8-4-9(15)6-10(5-8)18-12-2-1-7(13(17)19)3-11(12)16/h1-6,18H,(H2,17,19)
InChIKeyAHENCRXNTNMYTB-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-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
CID 63513244
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
CID 82805086

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide (CID 63517995) is 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2cc(Cl)cc(Cl)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide?
The InChIKey is AHENCRXNTNMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2S/c14-8-4-9(15)6-10(5-8)18-12-2-1-7(13(17)19)3-11(12)16/h1-6,18H,(H2,17,19).
What are the key properties of 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide?
3-chloro-4-(3,5-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 3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide is sourced from PubChem (CID 63517995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).