6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H19N3OS — CID 24926586

IUPAC6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(CC1CC=CCC1)CC2
InChIInChI=1S/C14H19N3OS/c18-13-11-9-17(8-10-4-2-1-3-5-10)7-6-12(11)15-14(19)16-13/h1-2,10H,3-9H2,(H2,15,16,18,19)
InChIKeyKCOUUXKXILKQSY-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.15
Rot. Bonds2

About 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926586) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926586
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(CC1CC=CCC1)CC2
InChIInChI=1S/C14H19N3OS/c18-13-11-9-17(8-10-4-2-1-3-5-10)7-6-12(11)15-14(19)16-13/h1-2,10H,3-9H2,(H2,15,16,18,19)
InChIKeyKCOUUXKXILKQSY-UHFFFAOYSA-N
XLogP2.15
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926586) is 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(CC1CC=CCC1)CC2.
What is the InChIKey of 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KCOUUXKXILKQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c18-13-11-9-17(8-10-4-2-1-3-5-10)7-6-12(11)15-14(19)16-13/h1-2,10H,3-9H2,(H2,15,16,18,19).
What are the key properties of 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 277.39 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohex-3-en-1-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).