6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione

C17H21N3S — CID 82457581

IUPAC6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione
SMILESS=c1cc(NCc2ccccc2)[nH]c(C2CCCCC2)n1
InChIInChI=1S/C17H21N3S/c21-16-11-15(18-12-13-7-3-1-4-8-13)19-17(20-16)14-9-5-2-6-10-14/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H2,18,19,20,21)
InChIKeyODUFMNNWGXHCDR-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.80
Rot. Bonds4

About 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione

6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione (PubChem CID 82457581) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione
PubChem CID82457581
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione
SMILESS=c1cc(NCc2ccccc2)[nH]c(C2CCCCC2)n1
InChIInChI=1S/C17H21N3S/c21-16-11-15(18-12-13-7-3-1-4-8-13)19-17(20-16)14-9-5-2-6-10-14/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H2,18,19,20,21)
InChIKeyODUFMNNWGXHCDR-UHFFFAOYSA-N
XLogP4.80
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.80
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

2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457492
N-benzyl-6-chloro-2-cyclohexylpyrimidin-4-amine
CID 82463214
2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-cyclopropyl-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidine-4-thione
CID 82457540
N-benzyl-6-chloro-2-cyclohexyl-5-ethylpyrimidin-4-amine
CID 87726327
2-cyclopropyl-6-(3-propan-2-yloxypropylamino)-1H-pyrimidine-4-thione
CID 82457502
N-benzyl-2-cyclopentyl-3H-imidazo[4,5-c]quinolin-4-amine;2-cyclopentyl-N-(2-phenylethyl)-3H-imidazo[4,5-c]quinolin-4-amine
CID 157463851
2-cyclobutyl-6-methyl-1H-pyrimidine-4-thione
CID 106475707
2-cyclopentyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477585
2-propyl-6-(pyridin-4-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457360
2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
CID 116862510
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione (CID 82457581) is 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione is S=c1cc(NCc2ccccc2)[nH]c(C2CCCCC2)n1.
What is the InChIKey of 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione?
The InChIKey is ODUFMNNWGXHCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c21-16-11-15(18-12-13-7-3-1-4-8-13)19-17(20-16)14-9-5-2-6-10-14/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H2,18,19,20,21).
What are the key properties of 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione?
6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione has a molecular weight of 299.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-2-cyclohexyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).