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

C19H23N3OS2 — CID 3129009

IUPAC2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2sc3c(c2c(=O)n1CC1CCCCC1)CCCC3
InChIInChI=1S/C19H23N3OS2/c20-10-11-24-19-21-17-16(14-8-4-5-9-15(14)25-17)18(23)22(19)12-13-6-2-1-3-7-13/h13H,1-9,11-12H2
InChIKeyGDVUCLGZEUXGOK-UHFFFAOYSA-N
MW373.55 g/mol
LogP4.53
Rot. Bonds4

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

2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 3129009) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID3129009
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc2sc3c(c2c(=O)n1CC1CCCCC1)CCCC3
InChIInChI=1S/C19H23N3OS2/c20-10-11-24-19-21-17-16(14-8-4-5-9-15(14)25-17)18(23)22(19)12-13-6-2-1-3-7-13/h13H,1-9,11-12H2
InChIKeyGDVUCLGZEUXGOK-UHFFFAOYSA-N
XLogP4.53
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(cyclohexylmethyl)-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-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129008
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3475181
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 35721369
2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetonitrile
CID 3592667
10-(oxan-2-ylmethylsulfanyl)-11-(oxolan-2-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42976716
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 5137852
2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7557743
2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 5035623
2-[[(7S)-7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7537168
3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2529889
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
2-[[(7S)-7-tert-butyl-4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7770943

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 3129009) is 2-[[3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile is N#CCSc1nc2sc3c(c2c(=O)n1CC1CCCCC1)CCCC3.
What is the InChIKey of 2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is GDVUCLGZEUXGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c20-10-11-24-19-21-17-16(14-8-4-5-9-15(14)25-17)18(23)22(19)12-13-6-2-1-3-7-13/h13H,1-9,11-12H2.
What are the key properties of 2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 373.55 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3129009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).