3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide

C17H27N3S — CID 64536727

IUPAC3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide
SMILESCN1CCC(CN(C)CC(C(N)=S)c2ccccc2)CC1
InChIInChI=1S/C17H27N3S/c1-19-10-8-14(9-11-19)12-20(2)13-16(17(18)21)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,18,21)
InChIKeyFBOFPZCYNGMKMB-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.33
Rot. Bonds6

About 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide

3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide (PubChem CID 64536727) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide
PubChem CID64536727
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide
SMILESCN1CCC(CN(C)CC(C(N)=S)c2ccccc2)CC1
InChIInChI=1S/C17H27N3S/c1-19-10-8-14(9-11-19)12-20(2)13-16(17(18)21)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,18,21)
InChIKeyFBOFPZCYNGMKMB-UHFFFAOYSA-N
XLogP2.33
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.33
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-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-phenylpropanoic acid
CID 63275293
methyl 3-[cyclopropylmethyl(methyl)amino]-2-phenylpropanoate
CID 64566456
3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide
CID 64537730
3-[methyl(2-methylbutyl)amino]-2-phenylpropanethioamide
CID 64538543
methyl 3-[cyclobutylmethyl(methyl)amino]-2-phenylpropanoate
CID 64567717
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
CID 63275740
2-[cyclopropylmethyl(methyl)amino]-1-phenylethanol
CID 60971117
3-[methyl(propan-2-yl)amino]-2-phenylpropanethioamide
CID 64535916
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
CID 64536326
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
CID 30113844
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylsulfanylethanamine
CID 78998004

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide?
The IUPAC name of 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide (CID 64536727) is 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide.
What is the SMILES notation for 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide?
The canonical SMILES for 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide is CN1CCC(CN(C)CC(C(N)=S)c2ccccc2)CC1.
What is the InChIKey of 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide?
The InChIKey is FBOFPZCYNGMKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-19-10-8-14(9-11-19)12-20(2)13-16(17(18)21)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H2,18,21).
What are the key properties of 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide?
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide has a molecular weight of 305.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide is sourced from PubChem (CID 64536727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).