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

C13H21N3OS — CID 82457472

IUPAC6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C13H21N3OS/c1-17-9-12-15-11(8-13(18)16-12)14-10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3,(H2,14,15,16,18)
InChIKeyJJAKLQQILBZEQP-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.42
Rot. Bonds4

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

6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 82457472) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID82457472
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NC2CCCCCC2)[nH]1
InChIInChI=1S/C13H21N3OS/c1-17-9-12-15-11(8-13(18)16-12)14-10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3,(H2,14,15,16,18)
InChIKeyJJAKLQQILBZEQP-UHFFFAOYSA-N
XLogP3.42
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(cycloheptylamino)-2-(methoxymethyl)-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

Frequently Asked Questions

What is the IUPAC name of 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (CID 82457472) is 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(NC2CCCCCC2)[nH]1.
What is the InChIKey of 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is JJAKLQQILBZEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-17-9-12-15-11(8-13(18)16-12)14-10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3,(H2,14,15,16,18).
What are the key properties of 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 267.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).