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

C17H24N2OS — CID 10267050

IUPAC3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1c2c(sc3c2CCCC3)NCN1CC1CCCCC1
InChIInChI=1S/C17H24N2OS/c20-17-15-13-8-4-5-9-14(13)21-16(15)18-11-19(17)10-12-6-2-1-3-7-12/h12,18H,1-11H2
InChIKeySEYVVQLJWHZUNH-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.03
Rot. Bonds2

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

3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10267050) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10267050
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1c2c(sc3c2CCCC3)NCN1CC1CCCCC1
InChIInChI=1S/C17H24N2OS/c20-17-15-13-8-4-5-9-14(13)21-16(15)18-11-19(17)10-12-6-2-1-3-7-12/h12,18H,1-11H2
InChIKeySEYVVQLJWHZUNH-UHFFFAOYSA-N
XLogP4.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10267050) is 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1c2c(sc3c2CCCC3)NCN1CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SEYVVQLJWHZUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17-15-13-8-4-5-9-14(13)21-16(15)18-11-19(17)10-12-6-2-1-3-7-12/h12,18H,1-11H2.
What are the key properties of 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 304.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-1,2,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10267050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).