2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide

C11H16N4OS — CID 107546542

IUPAC2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(N2CCC(CO)CC2)n1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-1-4-13-11(14-9)15-5-2-8(7-16)3-6-15/h1,4,8,16H,2-3,5-7H2,(H2,12,17)
InChIKeyFSEGORWFLHVEPO-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.32
Rot. Bonds3

About 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide

2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide (PubChem CID 107546542) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
PubChem CID107546542
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(N2CCC(CO)CC2)n1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-1-4-13-11(14-9)15-5-2-8(7-16)3-6-15/h1,4,8,16H,2-3,5-7H2,(H2,12,17)
InChIKeyFSEGORWFLHVEPO-UHFFFAOYSA-N
XLogP0.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide (CID 107546542) is 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide is NC(=S)c1ccnc(N2CCC(CO)CC2)n1.
What is the InChIKey of 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide?
The InChIKey is FSEGORWFLHVEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c12-10(17)9-1-4-13-11(14-9)15-5-2-8(7-16)3-6-15/h1,4,8,16H,2-3,5-7H2,(H2,12,17).
What are the key properties of 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide?
2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).