2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide

C14H12ClFN2OS — CID 63674872

IUPAC2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(F)cc2C(N)=S)cc1Cl
InChIInChI=1S/C14H12ClFN2OS/c1-19-13-5-3-9(7-11(13)15)18-12-4-2-8(16)6-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeyPTJZPVSMVOODMP-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide

2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide (PubChem CID 63674872) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
PubChem CID63674872
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(F)cc2C(N)=S)cc1Cl
InChIInChI=1S/C14H12ClFN2OS/c1-19-13-5-3-9(7-11(13)15)18-12-4-2-8(16)6-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeyPTJZPVSMVOODMP-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
5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
2-(3-chloro-4-methoxyanilino)-5-fluorobenzonitrile
CID 55231919
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
3-chloro-4-fluoro-N-(5-fluoro-2-methoxyphenyl)aniline
CID 82536190
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
N-(3-chloro-4-methoxyphenyl)-6-(2,4-difluoroanilino)pyridazine-3-carboxamide
CID 109129078
1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide (CID 63674872) is 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide is COc1ccc(Nc2ccc(F)cc2C(N)=S)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide?
The InChIKey is PTJZPVSMVOODMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c1-19-13-5-3-9(7-11(13)15)18-12-4-2-8(16)6-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide?
2-(3-chloro-4-methoxyanilino)-5-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 2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63674872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).