2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide

C16H26N4S — CID 107164116

IUPAC2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(NCC2(C)CCN(C)CC2)n1
InChIInChI=1S/C16H26N4S/c1-11-9-12(2)19-15(13(11)14(17)21)18-10-16(3)5-7-20(4)8-6-16/h9H,5-8,10H2,1-4H3,(H2,17,21)(H,18,19)
InChIKeyJNSRPFLLAZEARY-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.48
Rot. Bonds4

About 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide

2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 107164116) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide
PubChem CID107164116
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(NCC2(C)CCN(C)CC2)n1
InChIInChI=1S/C16H26N4S/c1-11-9-12(2)19-15(13(11)14(17)21)18-10-16(3)5-7-20(4)8-6-16/h9H,5-8,10H2,1-4H3,(H2,17,21)(H,18,19)
InChIKeyJNSRPFLLAZEARY-UHFFFAOYSA-N
XLogP2.48
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide (CID 107164116) is 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(NCC2(C)CCN(C)CC2)n1.
What is the InChIKey of 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is JNSRPFLLAZEARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-11-9-12(2)19-15(13(11)14(17)21)18-10-16(3)5-7-20(4)8-6-16/h9H,5-8,10H2,1-4H3,(H2,17,21)(H,18,19).
What are the key properties of 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide?
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 306.48 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 107164116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).