2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide

C13H21N5S — CID 107547438

IUPAC2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide
SMILESCN1CCC(CN(C)c2nccc(C(N)=S)n2)CC1
InChIInChI=1S/C13H21N5S/c1-17-7-4-10(5-8-17)9-18(2)13-15-6-3-11(16-13)12(14)19/h3,6,10H,4-5,7-9H2,1-2H3,(H2,14,19)
InChIKeyWSMIWCDOPXCRBH-UHFFFAOYSA-N
MW279.41 g/mol
LogP0.89
Rot. Bonds4

About 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide

2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide (PubChem CID 107547438) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide
PubChem CID107547438
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide
SMILESCN1CCC(CN(C)c2nccc(C(N)=S)n2)CC1
InChIInChI=1S/C13H21N5S/c1-17-7-4-10(5-8-17)9-18(2)13-15-6-3-11(16-13)12(14)19/h3,6,10H,4-5,7-9H2,1-2H3,(H2,14,19)
InChIKeyWSMIWCDOPXCRBH-UHFFFAOYSA-N
XLogP0.89
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide (CID 107547438) is 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide is CN1CCC(CN(C)c2nccc(C(N)=S)n2)CC1.
What is the InChIKey of 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide?
The InChIKey is WSMIWCDOPXCRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-17-7-4-10(5-8-17)9-18(2)13-15-6-3-11(16-13)12(14)19/h3,6,10H,4-5,7-9H2,1-2H3,(H2,14,19).
What are the key properties of 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide?
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).