6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione

C16H26N4S — CID 106481923

IUPAC6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)cc(C3CCCC3)[nH]2)C1
InChIInChI=1S/C16H26N4S/c1-19-8-5-9-20(2)14(11-19)16-17-13(10-15(21)18-16)12-6-3-4-7-12/h10,12,14H,3-9,11H2,1-2H3,(H,17,18,21)
InChIKeyZINZEPZUZAZNES-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.11
Rot. Bonds2

About 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione

6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106481923) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106481923
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCCN(C)C(c2nc(=S)cc(C3CCCC3)[nH]2)C1
InChIInChI=1S/C16H26N4S/c1-19-8-5-9-20(2)14(11-19)16-17-13(10-15(21)18-16)12-6-3-4-7-12/h10,12,14H,3-9,11H2,1-2H3,(H,17,18,21)
InChIKeyZINZEPZUZAZNES-UHFFFAOYSA-N
XLogP3.11
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-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

6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106481822
6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106481945
2-(1,4-dimethyl-1,4-diazepan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481666
6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106481851
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823
6-cyclopentyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482015
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477168
6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
CID 106482034
methyl 6-cyclopentyl-4-sulfanylidene-1H-pyrimidine-2-carboxylate
CID 106481835
6-cyclopentyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106481818
2-cyclobutyl-6-methyl-1H-pyrimidine-4-thione
CID 106475707
5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole
CID 102617944

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione (CID 106481923) is 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione is CN1CCCN(C)C(c2nc(=S)cc(C3CCCC3)[nH]2)C1.
What is the InChIKey of 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is ZINZEPZUZAZNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-19-8-5-9-20(2)14(11-19)16-17-13(10-15(21)18-16)12-6-3-4-7-12/h10,12,14H,3-9,11H2,1-2H3,(H,17,18,21).
What are the key properties of 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione?
6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 306.48 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).