3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide

C14H12ClFN2S — CID 63088439

IUPAC3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C14H12ClFN2S/c15-12-7-10(14(17)19)3-6-13(12)18-8-9-1-4-11(16)5-2-9/h1-7,18H,8H2,(H2,17,19)
InChIKeyMFYBIVVVSMWDJP-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.73
Rot. Bonds4

About 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide

3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide (PubChem CID 63088439) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
PubChem CID63088439
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C14H12ClFN2S/c15-12-7-10(14(17)19)3-6-13(12)18-8-9-1-4-11(16)5-2-9/h1-7,18H,8H2,(H2,17,19)
InChIKeyMFYBIVVVSMWDJP-UHFFFAOYSA-N
XLogP3.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.73
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-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide
CID 55181413
3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
CID 63086944
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100294
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide (CID 63088439) is 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(NCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide?
The InChIKey is MFYBIVVVSMWDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c15-12-7-10(14(17)19)3-6-13(12)18-8-9-1-4-11(16)5-2-9/h1-7,18H,8H2,(H2,17,19).
What are the key properties of 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide?
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide has a molecular weight of 294.78 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 63088439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).