3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide

C17H19ClN2S — CID 62779798

IUPAC3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
SMILESCN(Cc1ccc(Cl)cc1)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C17H19ClN2S/c1-20(12-13-7-9-15(18)10-8-13)16(11-17(19)21)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H2,19,21)
InChIKeyVGVUWXULKARZNO-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.19
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide

3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide (PubChem CID 62779798) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
PubChem CID62779798
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
SMILESCN(Cc1ccc(Cl)cc1)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C17H19ClN2S/c1-20(12-13-7-9-15(18)10-8-13)16(11-17(19)21)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H2,19,21)
InChIKeyVGVUWXULKARZNO-UHFFFAOYSA-N
XLogP4.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.19
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

3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide
CID 62779783
3-[(2-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
CID 62779797
3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide
CID 62780096
N-[(4-chlorophenyl)methyl]-N'-ethyl-N-methyl-1-phenylethane-1,2-diamine
CID 62413056
3-[methyl(2-methylbutyl)amino]-3-phenylpropanethioamide
CID 62779626
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 54856639
N-[(4-chlorophenyl)methyl]-N-methyl-3,3-diphenylpropanamide
CID 43909696
3-[[4-(hydroxymethyl)phenyl]methyl-methylamino]-3-phenylpropan-1-ol
CID 110009129
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
CID 63275740
N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 61414691
N'-benzyl-N'-methyl-1-phenylmethanediamine
CID 118464289
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420601

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide (CID 62779798) is 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide is CN(Cc1ccc(Cl)cc1)C(CC(N)=S)c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide?
The InChIKey is VGVUWXULKARZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-20(12-13-7-9-15(18)10-8-13)16(11-17(19)21)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H2,19,21).
What are the key properties of 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide?
3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide has a molecular weight of 318.87 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide is sourced from PubChem (CID 62779798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).