1-hex-5-ynyl-3-(thiadiazol-5-yl)urea

C9H12N4OS — CID 118947760

IUPAC1-hex-5-ynyl-3-(thiadiazol-5-yl)urea
SMILESC#CCCCCNC(=O)Nc1cnns1
InChIInChI=1S/C9H12N4OS/c1-2-3-4-5-6-10-9(14)12-8-7-11-13-15-8/h1,7H,3-6H2,(H2,10,12,14)
InChIKeyFNXVBIDRSNSSJE-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.46
Rot. Bonds5

About 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea

1-hex-5-ynyl-3-(thiadiazol-5-yl)urea (PubChem CID 118947760) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-hex-5-ynyl-3-(thiadiazol-5-yl)urea
PubChem CID118947760
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-hex-5-ynyl-3-(thiadiazol-5-yl)urea
SMILESC#CCCCCNC(=O)Nc1cnns1
InChIInChI=1S/C9H12N4OS/c1-2-3-4-5-6-10-9(14)12-8-7-11-13-15-8/h1,7H,3-6H2,(H2,10,12,14)
InChIKeyFNXVBIDRSNSSJE-UHFFFAOYSA-N
XLogP1.46
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea (CID 118947760) is 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea is C#CCCCCNC(=O)Nc1cnns1.
What is the InChIKey of 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea?
The InChIKey is FNXVBIDRSNSSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-2-3-4-5-6-10-9(14)12-8-7-11-13-15-8/h1,7H,3-6H2,(H2,10,12,14).
What are the key properties of 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea?
1-hex-5-ynyl-3-(thiadiazol-5-yl)urea has a molecular weight of 224.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).