4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

C7H3N3S2 — CID 119090928

IUPAC4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1csc2c(=S)nc[nH]c12
InChIInChI=1S/C7H3N3S2/c8-1-4-2-12-6-5(4)9-3-10-7(6)11/h2-3H,(H,9,10,11)
InChIKeyGWPCDTJMWZYQGO-UHFFFAOYSA-N
MW193.26 g/mol
LogP2.23
Rot. Bonds

About 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 119090928) has the molecular formula C7H3N3S2 and a molecular weight of 193.26 g/mol. Its IUPAC name is 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID119090928
Molecular FormulaC7H3N3S2
Molecular Weight193.26 g/mol
Exact Mass192.98
IUPAC Name4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1csc2c(=S)nc[nH]c12
InChIInChI=1S/C7H3N3S2/c8-1-4-2-12-6-5(4)9-3-10-7(6)11/h2-3H,(H,9,10,11)
InChIKeyGWPCDTJMWZYQGO-UHFFFAOYSA-N
XLogP2.23
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.23
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 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (CID 119090928) is 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is N#Cc1csc2c(=S)nc[nH]c12.
What is the InChIKey of 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is GWPCDTJMWZYQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3S2/c8-1-4-2-12-6-5(4)9-3-10-7(6)11/h2-3H,(H,9,10,11).
What are the key properties of 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 193.26 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidene-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 119090928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).