4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide

C14H12ClFN2OS — CID 115367799

IUPAC4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
SMILESCOc1ccc(Cl)cc1Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H12ClFN2OS/c1-19-13-5-2-8(15)6-12(13)18-9-3-4-10(14(17)20)11(16)7-9/h2-7,18H,1H3,(H2,17,20)
InChIKeyODXBRYMBIKZQMO-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.87
Rot. Bonds4

About 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide

4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide (PubChem CID 115367799) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
PubChem CID115367799
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
SMILESCOc1ccc(Cl)cc1Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H12ClFN2OS/c1-19-13-5-2-8(15)6-12(13)18-9-3-4-10(14(17)20)11(16)7-9/h2-7,18H,1H3,(H2,17,20)
InChIKeyODXBRYMBIKZQMO-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

5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
CID 107934397
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzenecarbothioamide
CID 81286336
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
CID 114903572
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
5-chloro-N-(3-chlorophenyl)-2-methoxyaniline
CID 82536935

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide (CID 115367799) is 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide is COc1ccc(Cl)cc1Nc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide?
The InChIKey is ODXBRYMBIKZQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c1-19-13-5-2-8(15)6-12(13)18-9-3-4-10(14(17)20)11(16)7-9/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide?
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide 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 4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115367799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).