5-piperidin-4-yl-1H-pyrimidine-2-thione

C9H13N3S — CID 105449416

IUPAC5-piperidin-4-yl-1H-pyrimidine-2-thione
SMILESS=c1ncc(C2CCNCC2)c[nH]1
InChIInChI=1S/C9H13N3S/c13-9-11-5-8(6-12-9)7-1-3-10-4-2-7/h5-7,10H,1-4H2,(H,11,12,13)
InChIKeyYYTPBGIPZPCEGJ-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.61
Rot. Bonds1

About 5-piperidin-4-yl-1H-pyrimidine-2-thione

5-piperidin-4-yl-1H-pyrimidine-2-thione (PubChem CID 105449416) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 5-piperidin-4-yl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-piperidin-4-yl-1H-pyrimidine-2-thione
PubChem CID105449416
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name5-piperidin-4-yl-1H-pyrimidine-2-thione
SMILESS=c1ncc(C2CCNCC2)c[nH]1
InChIInChI=1S/C9H13N3S/c13-9-11-5-8(6-12-9)7-1-3-10-4-2-7/h5-7,10H,1-4H2,(H,11,12,13)
InChIKeyYYTPBGIPZPCEGJ-UHFFFAOYSA-N
XLogP1.61
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-piperidin-4-yl-1H-pyrimidine-2-thione with MolForge

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

Launch Full Analysis

Related Compounds

5-cycloheptyl-1H-pyrimidine-2-thione
CID 13164001
5-piperidin-4-yl-1H-pyrimidin-2-one;hydrochloride
CID 162339550
3-methyl-7-piperidin-4-ylisoquinoline
CID 117325822
3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one
CID 141276415
2-methoxy-3-methyl-5-piperidin-4-ylpyridine
CID 135144983
1-methyl-5-piperidin-4-ylpyrimidin-2-one;hydrochloride
CID 158431188
6-piperidin-4-ylimidazo[1,2-a]pyrimidine
CID 59627469
2-nitro-5-piperidin-4-ylpyridine
CID 118988934
4-(5-methyl-1H-imidazol-2-yl)piperidine
CID 22096510
4-[(3R)-pyrrolidin-3-yl]-1H-pyrazole
CID 96637487
5-piperidin-4-yl-2-pyrrolidin-1-ylpyridine;dihydrochloride
CID 163230170
4-(3-piperidin-4-ylphenyl)piperidine
CID 91123464

Frequently Asked Questions

What is the IUPAC name of 5-piperidin-4-yl-1H-pyrimidine-2-thione?
The IUPAC name of 5-piperidin-4-yl-1H-pyrimidine-2-thione (CID 105449416) is 5-piperidin-4-yl-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-piperidin-4-yl-1H-pyrimidine-2-thione?
The canonical SMILES for 5-piperidin-4-yl-1H-pyrimidine-2-thione is S=c1ncc(C2CCNCC2)c[nH]1.
What is the InChIKey of 5-piperidin-4-yl-1H-pyrimidine-2-thione?
The InChIKey is YYTPBGIPZPCEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c13-9-11-5-8(6-12-9)7-1-3-10-4-2-7/h5-7,10H,1-4H2,(H,11,12,13).
What are the key properties of 5-piperidin-4-yl-1H-pyrimidine-2-thione?
5-piperidin-4-yl-1H-pyrimidine-2-thione has a molecular weight of 195.29 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-4-yl-1H-pyrimidine-2-thione is sourced from PubChem (CID 105449416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).