2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile

C18H21N3OS2 — CID 658258

IUPAC2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3
InChIInChI=1S/C18H21N3OS2/c19-10-11-23-18-20-16-15(13-8-4-5-9-14(13)24-16)17(22)21(18)12-6-2-1-3-7-12/h12H,1-9,11H2
InChIKeyXDFGIJJLUOIQRH-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.46
Rot. Bonds3

About 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile

2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile (PubChem CID 658258) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
PubChem CID658258
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3
InChIInChI=1S/C18H21N3OS2/c19-10-11-23-18-20-16-15(13-8-4-5-9-14(13)24-16)17(22)21(18)12-6-2-1-3-7-12/h12H,1-9,11H2
InChIKeyXDFGIJJLUOIQRH-UHFFFAOYSA-N
XLogP4.46
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile with MolForge

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Related Compounds

2,3,6,7,8,9-hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
CID 733165
9-Allylsulfanyl-8-ethyl-5,8-dihydro-6H-11-thia-8,10-diaza-benzo[a]fluoren-7-one
CID 3138592
2,3,4,7,8,9,10,11-Octahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(1H)-one
CID 623689
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
3-allyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 731336
2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767975
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2247876
3-allyl-2-{[2-(4-morpholinyl)-2-oxoethyl]thio}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1123742
3-(2-Methylprop-2-enyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1130142
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 742749
1,2,3,4,7,8,9,10-Octahydro-12H-[1]benzothieno[2,3-d]pyrido[1,2-a]pyrimidin-12-one
CID 621369
2-(Cinnamylthio)-3-ME-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 1632791

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile (CID 658258) is 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile is N#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3.
What is the InChIKey of 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile?
The InChIKey is XDFGIJJLUOIQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c19-10-11-23-18-20-16-15(13-8-4-5-9-14(13)24-16)17(22)21(18)12-6-2-1-3-7-12/h12H,1-9,11H2.
What are the key properties of 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile?
2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile has a molecular weight of 359.52 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclohexyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 658258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).