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

C13H27N3S — CID 63236538

IUPAC3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CC1CCN(C)CC1
InChIInChI=1S/C13H27N3S/c1-4-12(9-13(14)17)16(3)10-11-5-7-15(2)8-6-11/h11-12H,4-10H2,1-3H3,(H2,14,17)
InChIKeyRIIGFSRPJYGUPB-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.71
Rot. Bonds6

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

3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide (PubChem CID 63236538) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide.

Molecular Properties

Compound Name3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide
PubChem CID63236538
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CC1CCN(C)CC1
InChIInChI=1S/C13H27N3S/c1-4-12(9-13(14)17)16(3)10-11-5-7-15(2)8-6-11/h11-12H,4-10H2,1-3H3,(H2,14,17)
InChIKeyRIIGFSRPJYGUPB-UHFFFAOYSA-N
XLogP1.71
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.71
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-[cyclobutylmethyl(methyl)amino]pentanethioamide
CID 62861317
3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide
CID 63711154
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butanoic acid
CID 63236412
3-[cyclopropylmethyl(propyl)amino]pentanethioamide
CID 61441831
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
CID 63275740
3-[cyclopropylmethyl(methyl)amino]pentanoic acid
CID 63067785
N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
3-[butyl(methyl)amino]pentanethioamide
CID 43174954
2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83053845
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanehydrazide
CID 83048313
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 63276177
[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methanethiol
CID 115228180

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide?
The IUPAC name of 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide (CID 63236538) is 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide.
What is the SMILES notation for 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide?
The canonical SMILES for 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide is CCC(CC(N)=S)N(C)CC1CCN(C)CC1.
What is the InChIKey of 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide?
The InChIKey is RIIGFSRPJYGUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-4-12(9-13(14)17)16(3)10-11-5-7-15(2)8-6-11/h11-12H,4-10H2,1-3H3,(H2,14,17).
What are the key properties of 3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide?
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide has a molecular weight of 257.45 g/mol, XLogP of 1.71, 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]pentanethioamide is sourced from PubChem (CID 63236538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).