2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione

C13H21N3S — CID 82457216

IUPAC2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NC2CCCCC2C)[nH]1
InChIInChI=1S/C13H21N3S/c1-3-11-15-12(8-13(17)16-11)14-10-7-5-4-6-9(10)2/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyMPSAQQPVWDFYKY-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.69
Rot. Bonds3

About 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione

2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione (PubChem CID 82457216) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
PubChem CID82457216
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NC2CCCCC2C)[nH]1
InChIInChI=1S/C13H21N3S/c1-3-11-15-12(8-13(17)16-11)14-10-7-5-4-6-9(10)2/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyMPSAQQPVWDFYKY-UHFFFAOYSA-N
XLogP3.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.69
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

6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
CID 82457090
2-methyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
CID 82457154
6-(cyclohexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457177
6-(cyclohexylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457239
6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457248
6-(hexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457268
6-[(2-methylcyclohexyl)amino]-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457277
6-(cyclopentylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457286
6-(cyclohexylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457299
6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457306
6-[(2-methylcyclohexyl)amino]-2-propyl-1H-pyrimidine-4-thione
CID 82457334
6-(cyclohexylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457356

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione (CID 82457216) is 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione is CCc1nc(=S)cc(NC2CCCCC2C)[nH]1.
What is the InChIKey of 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione?
The InChIKey is MPSAQQPVWDFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-11-15-12(8-13(17)16-11)14-10-7-5-4-6-9(10)2/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione?
2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione has a molecular weight of 251.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).