3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide

C16H19N3S — CID 62779783

IUPAC3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide
SMILESCN(Cc1ccncc1)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C16H19N3S/c1-19(12-13-7-9-18-10-8-13)15(11-16(17)20)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3,(H2,17,20)
InChIKeyCIOGSEDTLQMMSH-UHFFFAOYSA-N
MW285.42 g/mol
LogP2.93
Rot. Bonds6

About 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide

3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide (PubChem CID 62779783) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide
PubChem CID62779783
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide
SMILESCN(Cc1ccncc1)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C16H19N3S/c1-19(12-13-7-9-18-10-8-13)15(11-16(17)20)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3,(H2,17,20)
InChIKeyCIOGSEDTLQMMSH-UHFFFAOYSA-N
XLogP2.93
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
CID 62779798
3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide
CID 62780096
N,N'-dimethyl-1-phenyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62432915
3-[(2-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
CID 62779797
3-[methyl(2-methylbutyl)amino]-3-phenylpropanethioamide
CID 62779626
N'-cyclopropyl-N-methyl-1-phenyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62433088
N-methyl-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 43563998
N-ethyl-1-phenyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450546
N-methyl-1-phenyl-1-pyridin-2-yl-N-(pyridin-4-ylmethyl)methanamine
CID 84591336
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
CID 63275740
N'-benzyl-N'-methyl-1-phenylmethanediamine
CID 118464289
3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
CID 54945704

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide?
The IUPAC name of 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide (CID 62779783) is 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide?
The canonical SMILES for 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide is CN(Cc1ccncc1)C(CC(N)=S)c1ccccc1.
What is the InChIKey of 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide?
The InChIKey is CIOGSEDTLQMMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-19(12-13-7-9-18-10-8-13)15(11-16(17)20)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3,(H2,17,20).
What are the key properties of 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide?
3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide has a molecular weight of 285.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-4-ylmethyl)amino]-3-phenylpropanethioamide is sourced from PubChem (CID 62779783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).