3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide

C18H22N2S — CID 62780096

IUPAC3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide
SMILESCc1ccccc1CN(C)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C18H22N2S/c1-14-8-6-7-11-16(14)13-20(2)17(12-18(19)21)15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3,(H2,19,21)
InChIKeyZQPXMVRAULNAGP-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.84
Rot. Bonds6

About 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide

3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide (PubChem CID 62780096) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide
PubChem CID62780096
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide
SMILESCc1ccccc1CN(C)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C18H22N2S/c1-14-8-6-7-11-16(14)13-20(2)17(12-18(19)21)15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3,(H2,19,21)
InChIKeyZQPXMVRAULNAGP-UHFFFAOYSA-N
XLogP3.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.84
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-[(2-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
CID 62779797
3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanimidamide
CID 62778596
3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide
CID 62779783
3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
CID 62779798
3-[methyl(2-methylbutyl)amino]-3-phenylpropanethioamide
CID 62779626
2-(4-methoxyphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]ethanol
CID 111122596
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
CID 63275740
2-[methyl-[(2-methylphenyl)methyl]amino]butanamide
CID 55211748
3-N-methyl-3-N-[(2-methylphenyl)methyl]butane-2,3-diamine
CID 61411459
3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide
CID 62780450
4-N-methyl-4-N-[(2-methylphenyl)methyl]pentane-2,4-diamine
CID 64706789

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide?
The IUPAC name of 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide (CID 62780096) is 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide?
The canonical SMILES for 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide is Cc1ccccc1CN(C)C(CC(N)=S)c1ccccc1.
What is the InChIKey of 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide?
The InChIKey is ZQPXMVRAULNAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14-8-6-7-11-16(14)13-20(2)17(12-18(19)21)15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3,(H2,19,21).
What are the key properties of 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide?
3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide has a molecular weight of 298.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide is sourced from PubChem (CID 62780096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).