5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile

C10H6N2S2 — CID 3006546

IUPAC5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)s[nH]c1=S
InChIInChI=1S/C10H6N2S2/c11-6-8-9(14-12-10(8)13)7-4-2-1-3-5-7/h1-5H,(H,12,13)
InChIKeyVLFMTEJHKDUCGL-UHFFFAOYSA-N
MW218.31 g/mol
LogP3.34
Rot. Bonds1

About 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile

5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile (PubChem CID 3006546) has the molecular formula C10H6N2S2 and a molecular weight of 218.31 g/mol. Its IUPAC name is 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile
PubChem CID3006546
Molecular FormulaC10H6N2S2
Molecular Weight218.31 g/mol
Exact Mass218.00
IUPAC Name5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)s[nH]c1=S
InChIInChI=1S/C10H6N2S2/c11-6-8-9(14-12-10(8)13)7-4-2-1-3-5-7/h1-5H,(H,12,13)
InChIKeyVLFMTEJHKDUCGL-UHFFFAOYSA-N
XLogP3.34
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile (CID 3006546) is 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile is N#Cc1c(-c2ccccc2)s[nH]c1=S.
What is the InChIKey of 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile?
The InChIKey is VLFMTEJHKDUCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2S2/c11-6-8-9(14-12-10(8)13)7-4-2-1-3-5-7/h1-5H,(H,12,13).
What are the key properties of 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile?
5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile has a molecular weight of 218.31 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 3006546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).