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

C9H9N5OS2 — CID 3876544

IUPAC1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESNNC(=S)Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C9H9N5OS2/c10-12-8(16)11-6-3-1-5(2-4-6)7-13-14-9(17)15-7/h1-4H,10H2,(H,14,17)(H2,11,12,16)
InChIKeyDSZWZHYEFYRNQI-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.56
Rot. Bonds2

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

1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (PubChem CID 3876544) has the molecular formula C9H9N5OS2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
PubChem CID3876544
Molecular FormulaC9H9N5OS2
Molecular Weight267.34 g/mol
Exact Mass267.02
IUPAC Name1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESNNC(=S)Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C9H9N5OS2/c10-12-8(16)11-6-3-1-5(2-4-6)7-13-14-9(17)15-7/h1-4H,10H2,(H,14,17)(H2,11,12,16)
InChIKeyDSZWZHYEFYRNQI-UHFFFAOYSA-N
XLogP1.56
TPSA91.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The IUPAC name of 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (CID 3876544) is 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.
What is the SMILES notation for 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The canonical SMILES for 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is NNC(=S)Nc1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The InChIKey is DSZWZHYEFYRNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS2/c10-12-8(16)11-6-3-1-5(2-4-6)7-13-14-9(17)15-7/h1-4H,10H2,(H,14,17)(H2,11,12,16).
What are the key properties of 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea has a molecular weight of 267.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 3876544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).