3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide

C13H9Cl2FN2S — CID 63520651

IUPAC3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C13H9Cl2FN2S/c14-9-3-2-8(6-11(9)16)18-12-4-1-7(13(17)19)5-10(12)15/h1-6,18H,(H2,17,19)
InChIKeyAZUBMZNSCLQYGI-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.51
Rot. Bonds3

About 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide

3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide (PubChem CID 63520651) has the molecular formula C13H9Cl2FN2S and a molecular weight of 315.20 g/mol. Its IUPAC name is 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
PubChem CID63520651
Molecular FormulaC13H9Cl2FN2S
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C13H9Cl2FN2S/c14-9-3-2-8(6-11(9)16)18-12-4-1-7(13(17)19)5-10(12)15/h1-6,18H,(H2,17,19)
InChIKeyAZUBMZNSCLQYGI-UHFFFAOYSA-N
XLogP4.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.51
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-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
CID 63513244
3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
CID 82805086
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide (CID 63520651) is 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(Cl)c(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide?
The InChIKey is AZUBMZNSCLQYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2S/c14-9-3-2-8(6-11(9)16)18-12-4-1-7(13(17)19)5-10(12)15/h1-6,18H,(H2,17,19).
What are the key properties of 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide?
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide has a molecular weight of 315.20 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 63520651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).