3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C12H16N2OS2 — CID 63004459

IUPAC3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)CCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C12H16N2OS2/c1-8(2)4-3-6-14-11(15)9-5-7-17-10(9)13-12(14)16/h5,7-8H,3-4,6H2,1-2H3,(H,13,16)
InChIKeyWLJZRMQLTUHGNP-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.56
Rot. Bonds4

About 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 63004459) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID63004459
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)CCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C12H16N2OS2/c1-8(2)4-3-6-14-11(15)9-5-7-17-10(9)13-12(14)16/h5,7-8H,3-4,6H2,1-2H3,(H,13,16)
InChIKeyWLJZRMQLTUHGNP-UHFFFAOYSA-N
XLogP3.56
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 63004459) is 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CC(C)CCCn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WLJZRMQLTUHGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-8(2)4-3-6-14-11(15)9-5-7-17-10(9)13-12(14)16/h5,7-8H,3-4,6H2,1-2H3,(H,13,16).
What are the key properties of 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 268.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 63004459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).