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'}

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Related Compounds

2-(azepan-1-yl)pyrimidine-4-carbothioamide
CID 107546180
1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 114081983
N-[1-(4-carbamothioylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547961
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
CID 107548161
2-(2-ethylthiomorpholin-4-yl)pyrimidine-4-carbothioamide
CID 107548124
2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107546728
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
N'-hydroxy-2-(4-methoxypiperidin-1-yl)pyrimidine-4-carboximidamide
CID 136986695
3-[4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbothioamide
CID 113269540
2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 140686303
N'-hydroxy-2-[4-(1-hydroxyethyl)piperidin-1-yl]pyrimidine-4-carboximidamide
CID 136906998

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).