2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H20N2OS — CID 18524194

IUPAC2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H20N2OS/c19-15-13-11-8-4-5-9-12(11)20-16(13)18-14(17-15)10-6-2-1-3-7-10/h10H,1-9H2,(H,17,18,19)
InChIKeyBGGFNXMYMRPSCF-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.91
Rot. Bonds1

About 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 18524194) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID18524194
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H20N2OS/c19-15-13-11-8-4-5-9-12(11)20-16(13)18-14(17-15)10-6-2-1-3-7-10/h10H,1-9H2,(H,17,18,19)
InChIKeyBGGFNXMYMRPSCF-UHFFFAOYSA-N
XLogP3.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16670475
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
10-cyclohexyl-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 17390918
2-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13121529
2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 784105
5-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555282
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 650201
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46952289
2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2488032
5-(3-chloropropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 47141921
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 18524194) is 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BGGFNXMYMRPSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c19-15-13-11-8-4-5-9-12(11)20-16(13)18-14(17-15)10-6-2-1-3-7-10/h10H,1-9H2,(H,17,18,19).
What are the key properties of 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 288.42 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18524194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).