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

C14H12ClFN2OS — CID 63087463

IUPAC3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(F)ccc1Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H12ClFN2OS/c1-19-13-7-9(16)3-5-12(13)18-11-4-2-8(14(17)20)6-10(11)15/h2-7,18H,1H3,(H2,17,20)
InChIKeyNGNZLKHEISEMRD-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.87
Rot. Bonds4

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

3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide (PubChem CID 63087463) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
PubChem CID63087463
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(F)ccc1Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H12ClFN2OS/c1-19-13-7-9(16)3-5-12(13)18-11-4-2-8(14(17)20)6-10(11)15/h2-7,18H,1H3,(H2,17,20)
InChIKeyNGNZLKHEISEMRD-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

3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781
3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide
CID 114288348
3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
CID 54934144
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82786859
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide (CID 63087463) is 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide is COc1cc(F)ccc1Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide?
The InChIKey is NGNZLKHEISEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c1-19-13-7-9(16)3-5-12(13)18-11-4-2-8(14(17)20)6-10(11)15/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide?
3-chloro-4-(4-fluoro-2-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 3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 63087463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).