2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide

C15H14ClFN2S — CID 62948121

IUPAC2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14ClFN2S/c1-19(9-10-2-4-11(17)5-3-10)12-6-7-13(15(18)20)14(16)8-12/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyKXQQJRZCMUYYGU-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.75
Rot. Bonds4

About 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide

2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 62948121) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID62948121
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14ClFN2S/c1-19(9-10-2-4-11(17)5-3-10)12-6-7-13(15(18)20)14(16)8-12/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyKXQQJRZCMUYYGU-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide
CID 55154521
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
2-chloro-4-fluorobenzenecarbothioamide
CID 46779076
1-[2-amino-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528417
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
CID 63293153
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
CID 62947464
2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide
CID 107879346
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide (CID 62948121) is 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccc(F)cc1)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is KXQQJRZCMUYYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-19(9-10-2-4-11(17)5-3-10)12-6-7-13(15(18)20)14(16)8-12/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 308.81 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62948121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).