6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione

C13H21N3S — CID 82457248

IUPAC6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C13H21N3S/c1-2-11-15-12(9-13(17)16-11)14-10-7-5-3-4-6-8-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyUTZSAEAXKKZGDO-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.84
Rot. Bonds3

About 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione

6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione (PubChem CID 82457248) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione
PubChem CID82457248
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C13H21N3S/c1-2-11-15-12(9-13(17)16-11)14-10-7-5-3-4-6-8-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyUTZSAEAXKKZGDO-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-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

2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione
CID 134569086
6-(cycloheptylamino)-1H-pyrimidine-4-thione
CID 82457124
6-(hexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457144
6-(cyclopentylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457163
2-methyl-6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457172
6-(cyclohexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457177
6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457187
2-ethyl-6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457205
2-ethyl-6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457207
6-(butylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457214
2-ethyl-6-[(2-methylcyclohexyl)amino]-1H-pyrimidine-4-thione
CID 82457216
6-(cyclopentylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457225

Frequently Asked Questions

What is the IUPAC name of 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione (CID 82457248) is 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione is CCc1nc(=S)cc(NC2CCCCCC2)[nH]1.
What is the InChIKey of 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione?
The InChIKey is UTZSAEAXKKZGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-2-11-15-12(9-13(17)16-11)14-10-7-5-3-4-6-8-10/h9-10H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione?
6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione has a molecular weight of 251.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).