1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

C9H7ClN4OS2 — CID 5204427

IUPAC1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H7ClN4OS2/c10-5-2-1-3-6(4-5)11-7(15)12-8-13-14-9(16)17-8/h1-4H,(H,14,16)(H2,11,12,13,15)
InChIKeyZLGQHKIKYOECDX-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.50
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 5204427) has the molecular formula C9H7ClN4OS2 and a molecular weight of 286.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID5204427
Molecular FormulaC9H7ClN4OS2
Molecular Weight286.77 g/mol
Exact Mass285.97
IUPAC Name1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H7ClN4OS2/c10-5-2-1-3-6(4-5)11-7(15)12-8-13-14-9(16)17-8/h1-4H,(H,14,16)(H2,11,12,13,15)
InChIKeyZLGQHKIKYOECDX-UHFFFAOYSA-N
XLogP3.50
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.50
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-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 5204427) is 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=C(Nc1cccc(Cl)c1)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is ZLGQHKIKYOECDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS2/c10-5-2-1-3-6(4-5)11-7(15)12-8-13-14-9(16)17-8/h1-4H,(H,14,16)(H2,11,12,13,15).
What are the key properties of 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 286.77 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 5204427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).