9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione

C12H10N4S2 — CID 3408934

IUPAC9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione
SMILESC=CCn1c(-c2cccs2)nc2c(=S)nc[nH]c21
InChIInChI=1S/C12H10N4S2/c1-2-5-16-10(8-4-3-6-18-8)15-9-11(16)13-7-14-12(9)17/h2-4,6-7H,1,5H2,(H,13,14,17)
InChIKeyOORYWSRMULBXTC-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.40
Rot. Bonds3

About 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione

9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione (PubChem CID 3408934) has the molecular formula C12H10N4S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione.

Molecular Properties

Compound Name9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione
PubChem CID3408934
Molecular FormulaC12H10N4S2
Molecular Weight274.37 g/mol
Exact Mass274.03
IUPAC Name9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione
SMILESC=CCn1c(-c2cccs2)nc2c(=S)nc[nH]c21
InChIInChI=1S/C12H10N4S2/c1-2-5-16-10(8-4-3-6-18-8)15-9-11(16)13-7-14-12(9)17/h2-4,6-7H,1,5H2,(H,13,14,17)
InChIKeyOORYWSRMULBXTC-UHFFFAOYSA-N
XLogP3.40
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-2-thiophen-2-ylbenzimidazol-4-amine
CID 82067751
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938483
3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
CID 1414561
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1192946
5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492975
1-(2-bromoprop-2-enyl)-2-thiophen-2-ylbenzimidazole
CID 830206
3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
CID 133494786
N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 31330622
N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725627
N-(2,6-dichlorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725614
4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 55260466
2,2-dimethyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 106276410

Frequently Asked Questions

What is the IUPAC name of 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione?
The IUPAC name of 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione (CID 3408934) is 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione.
What is the SMILES notation for 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione?
The canonical SMILES for 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione is C=CCn1c(-c2cccs2)nc2c(=S)nc[nH]c21.
What is the InChIKey of 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione?
The InChIKey is OORYWSRMULBXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S2/c1-2-5-16-10(8-4-3-6-18-8)15-9-11(16)13-7-14-12(9)17/h2-4,6-7H,1,5H2,(H,13,14,17).
What are the key properties of 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione?
9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione has a molecular weight of 274.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-prop-2-enyl-8-thiophen-2-yl-3H-purine-6-thione is sourced from PubChem (CID 3408934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).