2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H30N2OS2 — CID 3129008

IUPAC2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCSc1nc2sc3c(c2c(=O)n1CC1CCCCC1)CCCC3
InChIInChI=1S/C21H30N2OS2/c1-2-3-13-25-21-22-19-18(16-11-7-8-12-17(16)26-19)20(24)23(21)14-15-9-5-4-6-10-15/h15H,2-14H2,1H3
InChIKeyIBENCVJCDQBZRM-UHFFFAOYSA-N
MW390.62 g/mol
LogP5.81
Rot. Bonds6

About 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3129008) has the molecular formula C21H30N2OS2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3129008
Molecular FormulaC21H30N2OS2
Molecular Weight390.62 g/mol
Exact Mass390.18
IUPAC Name2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCSc1nc2sc3c(c2c(=O)n1CC1CCCCC1)CCCC3
InChIInChI=1S/C21H30N2OS2/c1-2-3-13-25-21-22-19-18(16-11-7-8-12-17(16)26-19)20(24)23(21)14-15-9-5-4-6-10-15/h15H,2-14H2,1H3
InChIKeyIBENCVJCDQBZRM-UHFFFAOYSA-N
XLogP5.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[3-(cyclohexylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3129009
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
N,N-dimethyl-3-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
CID 56507355
2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112830255
N-carbamoyl-3-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24587637
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24651666
3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2529889
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
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-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7428770

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3129008) is 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCSc1nc2sc3c(c2c(=O)n1CC1CCCCC1)CCCC3.
What is the InChIKey of 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IBENCVJCDQBZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2OS2/c1-2-3-13-25-21-22-19-18(16-11-7-8-12-17(16)26-19)20(24)23(21)14-15-9-5-4-6-10-15/h15H,2-14H2,1H3.
What are the key properties of 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 390.62 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3129008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).