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

C12H16N2S2 — CID 106477420

IUPAC2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCS2)[nH]c2c1CCC2
InChIInChI=1S/C12H16N2S2/c15-12-8-4-3-5-9(8)13-11(14-12)10-6-1-2-7-16-10/h10H,1-7H2,(H,13,14,15)
InChIKeyKSMOSQJWICSEDM-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.59
Rot. Bonds1

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

2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477420) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477420
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCS2)[nH]c2c1CCC2
InChIInChI=1S/C12H16N2S2/c15-12-8-4-3-5-9(8)13-11(14-12)10-6-1-2-7-16-10/h10H,1-7H2,(H,13,14,15)
InChIKeyKSMOSQJWICSEDM-UHFFFAOYSA-N
XLogP3.59
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.59
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

6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475392
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-tert-butyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895
6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476149
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
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

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477420) is 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(C2CCCCS2)[nH]c2c1CCC2.
What is the InChIKey of 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is KSMOSQJWICSEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c15-12-8-4-3-5-9(8)13-11(14-12)10-6-1-2-7-16-10/h10H,1-7H2,(H,13,14,15).
What are the key properties of 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 252.41 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).