2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide

C14H11N3OS3 — CID 39158891

IUPAC2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide
SMILESNC(=S)CSc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C14H11N3OS3/c15-11(19)7-20-14-16-12(18)9-6-10(21-13(9)17-14)8-4-2-1-3-5-8/h1-6H,7H2,(H2,15,19)(H,16,17,18)
InChIKeyJHTVAFGAKVXBLS-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.03
Rot. Bonds4

About 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide

2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide (PubChem CID 39158891) has the molecular formula C14H11N3OS3 and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide.

Molecular Properties

Compound Name2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide
PubChem CID39158891
Molecular FormulaC14H11N3OS3
Molecular Weight333.46 g/mol
Exact Mass333.01
IUPAC Name2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide
SMILESNC(=S)CSc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C14H11N3OS3/c15-11(19)7-20-14-16-12(18)9-6-10(21-13(9)17-14)8-4-2-1-3-5-8/h1-6H,7H2,(H2,15,19)(H,16,17,18)
InChIKeyJHTVAFGAKVXBLS-UHFFFAOYSA-N
XLogP3.03
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanethioamide
CID 39158958
2-(3-hydroxyphenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268657
2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065003
2-(4-fluorophenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268728
2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 95528669
propan-2-yl 2-(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
CID 2106367
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
6-phenyl-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2099944
2-[(3-chlorophenyl)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888382
2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110881274
2-[[2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 135996154
1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-6-sulfonamide
CID 86974762

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide?
The IUPAC name of 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide (CID 39158891) is 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide.
What is the SMILES notation for 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide?
The canonical SMILES for 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide is NC(=S)CSc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide?
The InChIKey is JHTVAFGAKVXBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS3/c15-11(19)7-20-14-16-12(18)9-6-10(21-13(9)17-14)8-4-2-1-3-5-8/h1-6H,7H2,(H2,15,19)(H,16,17,18).
What are the key properties of 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide?
2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide has a molecular weight of 333.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide is sourced from PubChem (CID 39158891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).