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

C11H17N3S — CID 82457124

IUPAC6-(cycloheptylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NC2CCCCCC2)[nH]cn1
InChIInChI=1S/C11H17N3S/c15-11-7-10(12-8-13-11)14-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,12,13,14,15)
InChIKeyAAUOHTMUYYEFOZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.27
Rot. Bonds2

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

6-(cycloheptylamino)-1H-pyrimidine-4-thione (PubChem CID 82457124) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 6-(cycloheptylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cycloheptylamino)-1H-pyrimidine-4-thione
PubChem CID82457124
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name6-(cycloheptylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NC2CCCCCC2)[nH]cn1
InChIInChI=1S/C11H17N3S/c15-11-7-10(12-8-13-11)14-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,12,13,14,15)
InChIKeyAAUOHTMUYYEFOZ-UHFFFAOYSA-N
XLogP3.27
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(cycloheptylamino)-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-(2-ethylpiperidin-1-yl)pyrimidine-4(3H)-thione
CID 51358668
6-(hexylamino)-1H-pyrimidine-4-thione
CID 82457080
6-(cyclopentylamino)-1H-pyrimidine-4-thione
CID 82457099
6-(pentylamino)-1H-pyrimidine-4-thione
CID 82457109
6-(cyclohexylamino)-1H-pyrimidine-4-thione
CID 82457114
6-(cycloheptylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457187
6-(cycloheptylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457248
6-(cycloheptylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457306
6-(cycloheptylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457363
2-tert-butyl-6-(cycloheptylamino)-1H-pyrimidine-4-thione
CID 82457417
6-(cycloheptylamino)-2-cyclopropyl-1H-pyrimidine-4-thione
CID 82457530

Frequently Asked Questions

What is the IUPAC name of 6-(cycloheptylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(cycloheptylamino)-1H-pyrimidine-4-thione (CID 82457124) is 6-(cycloheptylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(cycloheptylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(cycloheptylamino)-1H-pyrimidine-4-thione is S=c1cc(NC2CCCCCC2)[nH]cn1.
What is the InChIKey of 6-(cycloheptylamino)-1H-pyrimidine-4-thione?
The InChIKey is AAUOHTMUYYEFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c15-11-7-10(12-8-13-11)14-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,12,13,14,15).
What are the key properties of 6-(cycloheptylamino)-1H-pyrimidine-4-thione?
6-(cycloheptylamino)-1H-pyrimidine-4-thione has a molecular weight of 223.34 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).