1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea

C16H14N4OS2 — CID 745324

IUPAC1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2cccc(-c3n[nH]c(=S)o3)c2)cc1
InChIInChI=1S/C16H14N4OS2/c1-10-5-7-12(8-6-10)17-15(22)18-13-4-2-3-11(9-13)14-19-20-16(23)21-14/h2-9H,1H3,(H,20,23)(H2,17,18,22)
InChIKeyBXXNTWSGWJSPJC-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.52
Rot. Bonds3

About 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea

1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (PubChem CID 745324) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
PubChem CID745324
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2cccc(-c3n[nH]c(=S)o3)c2)cc1
InChIInChI=1S/C16H14N4OS2/c1-10-5-7-12(8-6-10)17-15(22)18-13-4-2-3-11(9-13)14-19-20-16(23)21-14/h2-9H,1H3,(H,20,23)(H2,17,18,22)
InChIKeyBXXNTWSGWJSPJC-UHFFFAOYSA-N
XLogP4.52
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.52
H-Bond Donors ≤ 53
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 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (CID 745324) is 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is Cc1ccc(NC(=S)Nc2cccc(-c3n[nH]c(=S)o3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The InChIKey is BXXNTWSGWJSPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-10-5-7-12(8-6-10)17-15(22)18-13-4-2-3-11(9-13)14-19-20-16(23)21-14/h2-9H,1H3,(H,20,23)(H2,17,18,22).
What are the key properties of 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea has a molecular weight of 342.45 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 745324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).