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

C9H8N4OS2 — CID 912209

IUPAC[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C9H8N4OS2/c10-8(15)11-6-3-1-2-5(4-6)7-12-13-9(16)14-7/h1-4H,(H,13,16)(H3,10,11,15)
InChIKeyKFAWKOUHFJUSDS-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.05
Rot. Bonds2

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

[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (PubChem CID 912209) has the molecular formula C9H8N4OS2 and a molecular weight of 252.32 g/mol. Its IUPAC name is [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.

Molecular Properties

Compound Name[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
PubChem CID912209
Molecular FormulaC9H8N4OS2
Molecular Weight252.32 g/mol
Exact Mass252.01
IUPAC Name[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C9H8N4OS2/c10-8(15)11-6-3-1-2-5(4-6)7-12-13-9(16)14-7/h1-4H,(H,13,16)(H3,10,11,15)
InChIKeyKFAWKOUHFJUSDS-UHFFFAOYSA-N
XLogP2.05
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.05
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 [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The IUPAC name of [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (CID 912209) is [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.
What is the SMILES notation for [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The canonical SMILES for [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is NC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The InChIKey is KFAWKOUHFJUSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS2/c10-8(15)11-6-3-1-2-5(4-6)7-12-13-9(16)14-7/h1-4H,(H,13,16)(H3,10,11,15).
What are the key properties of [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea has a molecular weight of 252.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 912209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).