2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C13H18N2S — CID 106477446

IUPAC2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c3c([nH]2)CCC3)C1
InChIInChI=1S/C13H18N2S/c1-8-5-6-9(7-8)12-14-11-4-2-3-10(11)13(16)15-12/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyQYMUYVCKKQCZEX-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.53
Rot. Bonds1

About 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477446) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477446
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c3c([nH]2)CCC3)C1
InChIInChI=1S/C13H18N2S/c1-8-5-6-9(7-8)12-14-11-4-2-3-10(11)13(16)15-12/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyQYMUYVCKKQCZEX-UHFFFAOYSA-N
XLogP3.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 7541200
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
2-cyclopentyl-6-propyl-1H-pyrimidine-4-thione
CID 106475044
2-(3-methylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475159
2-cyclopentyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475301
2-(3-methylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475415
2-(3-ethylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475492
6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
CID 106475802
6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475920
6-tert-butyl-2-(3-ethylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475998
2-cyclopentyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476053
6-ethyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106476169

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477446) is 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is CC1CCC(c2nc(=S)c3c([nH]2)CCC3)C1.
What is the InChIKey of 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is QYMUYVCKKQCZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-8-5-6-9(7-8)12-14-11-4-2-3-10(11)13(16)15-12/h8-9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 234.37 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).