3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide

C14H11ClF2N2S — CID 63792781

IUPAC3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cc(F)ccc2F)c(Cl)c1
InChIInChI=1S/C14H11ClF2N2S/c15-11-6-8(14(18)20)1-4-13(11)19-7-9-5-10(16)2-3-12(9)17/h1-6,19H,7H2,(H2,18,20)
InChIKeyAIRCOEGLHVFMMT-UHFFFAOYSA-N
MW312.77 g/mol
LogP3.86
Rot. Bonds4

About 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide

3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide (PubChem CID 63792781) has the molecular formula C14H11ClF2N2S and a molecular weight of 312.77 g/mol. Its IUPAC name is 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
PubChem CID63792781
Molecular FormulaC14H11ClF2N2S
Molecular Weight312.77 g/mol
Exact Mass312.03
IUPAC Name3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cc(F)ccc2F)c(Cl)c1
InChIInChI=1S/C14H11ClF2N2S/c15-11-6-8(14(18)20)1-4-13(11)19-7-9-5-10(16)2-3-12(9)17/h1-6,19H,7H2,(H2,18,20)
InChIKeyAIRCOEGLHVFMMT-UHFFFAOYSA-N
XLogP3.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
CID 114956238
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
2-chloro-1-N-[(2,4-difluorophenyl)methyl]benzene-1,4-diamine
CID 62222059
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide (CID 63792781) is 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(NCc2cc(F)ccc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide?
The InChIKey is AIRCOEGLHVFMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2S/c15-11-6-8(14(18)20)1-4-13(11)19-7-9-5-10(16)2-3-12(9)17/h1-6,19H,7H2,(H2,18,20).
What are the key properties of 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide?
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide has a molecular weight of 312.77 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 63792781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).