2-chloro-4-(2-fluoroanilino)benzenecarbothioamide

C13H10ClFN2S — CID 55152057

IUPAC2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2F)cc1Cl
InChIInChI=1S/C13H10ClFN2S/c14-10-7-8(5-6-9(10)13(16)18)17-12-4-2-1-3-11(12)15/h1-7,17H,(H2,16,18)
InChIKeyZDZJLRWOBHBMNU-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.86
Rot. Bonds3

About 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide

2-chloro-4-(2-fluoroanilino)benzenecarbothioamide (PubChem CID 55152057) has the molecular formula C13H10ClFN2S and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
PubChem CID55152057
Molecular FormulaC13H10ClFN2S
Molecular Weight280.76 g/mol
Exact Mass280.02
IUPAC Name2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2F)cc1Cl
InChIInChI=1S/C13H10ClFN2S/c14-10-7-8(5-6-9(10)13(16)18)17-12-4-2-1-3-11(12)15/h1-7,17H,(H2,16,18)
InChIKeyZDZJLRWOBHBMNU-UHFFFAOYSA-N
XLogP3.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.86
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-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
2-chloro-4-(3-iodoanilino)benzenecarbothioamide
CID 62948621
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide (CID 55152057) is 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccccc2F)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide?
The InChIKey is ZDZJLRWOBHBMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-10-7-8(5-6-9(10)13(16)18)17-12-4-2-1-3-11(12)15/h1-7,17H,(H2,16,18).
What are the key properties of 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide?
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide has a molecular weight of 280.76 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 55152057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).