5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide

C14H12ClFN2OS — CID 62494355

IUPAC5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(Cl)cc2C(N)=S)cc1F
InChIInChI=1S/C14H12ClFN2OS/c1-19-13-5-3-9(7-11(13)16)18-12-4-2-8(15)6-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeyXQOVHPBBINGODT-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.87
Rot. Bonds4

About 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide

5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide (PubChem CID 62494355) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
PubChem CID62494355
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(Cl)cc2C(N)=S)cc1F
InChIInChI=1S/C14H12ClFN2OS/c1-19-13-5-3-9(7-11(13)16)18-12-4-2-8(15)6-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeyXQOVHPBBINGODT-UHFFFAOYSA-N
XLogP3.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
CID 107934397
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090
N-(3-chlorophenyl)-3-fluoro-4-methoxyaniline
CID 82536944
5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
CID 115377728
4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060556
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide (CID 62494355) is 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide is COc1ccc(Nc2ccc(Cl)cc2C(N)=S)cc1F.
What is the InChIKey of 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide?
The InChIKey is XQOVHPBBINGODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c1-19-13-5-3-9(7-11(13)16)18-12-4-2-8(15)6-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide?
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide has a molecular weight of 310.78 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 62494355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).