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

C14H20N2S2 — CID 106477450

IUPAC2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(CSC2CCCCC2)[nH]c2c1CCC2
InChIInChI=1S/C14H20N2S2/c17-14-11-7-4-8-12(11)15-13(16-14)9-18-10-5-2-1-3-6-10/h10H,1-9H2,(H,15,16,17)
InChIKeyXYCAFSCQRUXDJO-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.19
Rot. Bonds3

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

2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477450) has the molecular formula C14H20N2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477450
Molecular FormulaC14H20N2S2
Molecular Weight280.46 g/mol
Exact Mass280.11
IUPAC Name2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(CSC2CCCCC2)[nH]c2c1CCC2
InChIInChI=1S/C14H20N2S2/c17-14-11-7-4-8-12(11)15-13(16-14)9-18-10-5-2-1-3-6-10/h10H,1-9H2,(H,15,16,17)
InChIKeyXYCAFSCQRUXDJO-UHFFFAOYSA-N
XLogP4.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476833
5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476944
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476963
5-ethyl-6-methyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106477032
2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477066
2-(cyclopentylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477091
2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477094
2-(3-ethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477095
2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477192
2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477193

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477450) is 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(CSC2CCCCC2)[nH]c2c1CCC2.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is XYCAFSCQRUXDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2/c17-14-11-7-4-8-12(11)15-13(16-14)9-18-10-5-2-1-3-6-10/h10H,1-9H2,(H,15,16,17).
What are the key properties of 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 280.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).