4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide

C13H9ClF2N2S — CID 107934419

IUPAC4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Cl)c2)c(F)c1F
InChIInChI=1S/C13H9ClF2N2S/c14-7-2-1-3-8(6-7)18-10-5-4-9(13(17)19)11(15)12(10)16/h1-6,18H,(H2,17,19)
InChIKeyVHPDWWJXHWGINQ-UHFFFAOYSA-N
MW298.75 g/mol
LogP4.00
Rot. Bonds3

About 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide

4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107934419) has the molecular formula C13H9ClF2N2S and a molecular weight of 298.75 g/mol. Its IUPAC name is 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
PubChem CID107934419
Molecular FormulaC13H9ClF2N2S
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cccc(Cl)c2)c(F)c1F
InChIInChI=1S/C13H9ClF2N2S/c14-7-2-1-3-8(6-7)18-10-5-4-9(13(17)19)11(15)12(10)16/h1-6,18H,(H2,17,19)
InChIKeyVHPDWWJXHWGINQ-UHFFFAOYSA-N
XLogP4.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 54.00
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-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331267
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
CID 107934397
4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107934396
N-(3-chlorophenyl)-4-fluoronaphthalen-1-amine
CID 69169805
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide (CID 107934419) is 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2cccc(Cl)c2)c(F)c1F.
What is the InChIKey of 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is VHPDWWJXHWGINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2S/c14-7-2-1-3-8(6-7)18-10-5-4-9(13(17)19)11(15)12(10)16/h1-6,18H,(H2,17,19).
What are the key properties of 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide?
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide has a molecular weight of 298.75 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).