3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide

C16H25N3S — CID 63275740

IUPAC3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
SMILESCN1CCC(CN(C)C(CC(N)=S)c2ccccc2)C1
InChIInChI=1S/C16H25N3S/c1-18-9-8-13(11-18)12-19(2)15(10-16(17)20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,20)
InChIKeyRYQYBDAULNYYKF-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.29
Rot. Bonds6

About 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide

3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide (PubChem CID 63275740) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
PubChem CID63275740
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
SMILESCN1CCC(CN(C)C(CC(N)=S)c2ccccc2)C1
InChIInChI=1S/C16H25N3S/c1-18-9-8-13(11-18)12-19(2)15(10-16(17)20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,20)
InChIKeyRYQYBDAULNYYKF-UHFFFAOYSA-N
XLogP2.29
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.29
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

N'-cyclopropyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylethane-1,2-diamine
CID 63274243
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenyl-N'-propan-2-ylethane-1,2-diamine
CID 63274242
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1-phenylbutan-1-ol
CID 63273656
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide
CID 64536727
3-[cyclopentyl(methyl)amino]-3-phenylpropanethioamide
CID 62779621
3-[(2-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
CID 62779797
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-phenylpropanoic acid
CID 63275293
3-[methyl(2-methylbutyl)amino]-3-phenylpropanethioamide
CID 62779626
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide
CID 63236538
3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid
CID 79317422
1-(3,4-dimethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275539
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 63276177

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide?
The IUPAC name of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide (CID 63275740) is 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide?
The canonical SMILES for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide is CN1CCC(CN(C)C(CC(N)=S)c2ccccc2)C1.
What is the InChIKey of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide?
The InChIKey is RYQYBDAULNYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-18-9-8-13(11-18)12-19(2)15(10-16(17)20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,20).
What are the key properties of 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide?
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide has a molecular weight of 291.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide is sourced from PubChem (CID 63275740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).