2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide

C14H12ClFN2OS — CID 79513674

IUPAC2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
SMILESCOc1ccc(Nc2cccc(F)c2C(N)=S)cc1Cl
InChIInChI=1S/C14H12ClFN2OS/c1-19-12-6-5-8(7-9(12)15)18-11-4-2-3-10(16)13(11)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeyMKWCDAYHAPNKTN-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide

2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide (PubChem CID 79513674) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
PubChem CID79513674
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
SMILESCOc1ccc(Nc2cccc(F)c2C(N)=S)cc1Cl
InChIInChI=1S/C14H12ClFN2OS/c1-19-12-6-5-8(7-9(12)15)18-11-4-2-3-10(16)13(11)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeyMKWCDAYHAPNKTN-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

2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
CID 79516459
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
CID 79513512
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590
1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide (CID 79513674) is 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide is COc1ccc(Nc2cccc(F)c2C(N)=S)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide?
The InChIKey is MKWCDAYHAPNKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c1-19-12-6-5-8(7-9(12)15)18-11-4-2-3-10(16)13(11)14(17)20/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide?
2-(3-chloro-4-methoxyanilino)-6-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)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79513674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).