3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C12H16N2OS2 — CID 60730145

IUPAC3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C12H16N2OS2/c1-2-3-4-5-7-14-11(15)9-6-8-17-10(9)13-12(14)16/h6,8H,2-5,7H2,1H3,(H,13,16)
InChIKeyGTNFZIQVYUWUSS-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.70
Rot. Bonds5

About 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60730145) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60730145
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C12H16N2OS2/c1-2-3-4-5-7-14-11(15)9-6-8-17-10(9)13-12(14)16/h6,8H,2-5,7H2,1H3,(H,13,16)
InChIKeyGTNFZIQVYUWUSS-UHFFFAOYSA-N
XLogP3.70
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420059
3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767686
3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63004459
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767839
3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420058
3-(2-propan-2-yloxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 113450543
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114538137
ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
CID 60811370
3-[2-(3-methylphenyl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62312858
3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 145497499
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106406619

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 60730145) is 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCCCCCn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GTNFZIQVYUWUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-2-3-4-5-7-14-11(15)9-6-8-17-10(9)13-12(14)16/h6,8H,2-5,7H2,1H3,(H,13,16).
What are the key properties of 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 268.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60730145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).