5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C17H27N3OS — CID 3021530

IUPAC5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H27N3OS/c21-16-13(11-18-17(22)19-16)12-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h11,14-15H,1-10,12H2,(H2,18,19,21,22)
InChIKeyCBCLPOVTEOQJIW-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.90
Rot. Bonds4

About 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3021530) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3021530
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H27N3OS/c21-16-13(11-18-17(22)19-16)12-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h11,14-15H,1-10,12H2,(H2,18,19,21,22)
InChIKeyCBCLPOVTEOQJIW-UHFFFAOYSA-N
XLogP3.90
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4(1H)-Pyrimidinone, 2,3-dihydro-5-(1-piperidinylmethyl)-2-thioxo-
CID 3034490
4(1H)-Pyrimidinone, 2,3-dihydro-5-((2-methyl-1-piperidinyl)methyl)-2-thioxo-
CID 24845098
6-cyclohexyl-1-(2-methylallyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 17579360

Frequently Asked Questions

What is the IUPAC name of 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 3021530) is 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1CN(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CBCLPOVTEOQJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c21-16-13(11-18-17(22)19-16)12-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h11,14-15H,1-10,12H2,(H2,18,19,21,22).
What are the key properties of 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 321.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dicyclohexylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3021530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).