1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea

C9H10N4OS — CID 130475797

IUPAC1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea
SMILESC=C/C=C/C=C\NC(=O)Nc1cnns1
InChIInChI=1S/C9H10N4OS/c1-2-3-4-5-6-10-9(14)12-8-7-11-13-15-8/h2-7H,1H2,(H2,10,12,14)/b4-3+,6-5-
InChIKeyBFEIRXRIFDROGI-ICWBMWKASA-N
MW222.27 g/mol
LogP1.92
Rot. Bonds4

About 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea

1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea (PubChem CID 130475797) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea
PubChem CID130475797
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea
SMILESC=C/C=C/C=C\NC(=O)Nc1cnns1
InChIInChI=1S/C9H10N4OS/c1-2-3-4-5-6-10-9(14)12-8-7-11-13-15-8/h2-7H,1H2,(H2,10,12,14)/b4-3+,6-5-
InChIKeyBFEIRXRIFDROGI-ICWBMWKASA-N
XLogP1.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea (CID 130475797) is 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea is C=C/C=C/C=C\NC(=O)Nc1cnns1.
What is the InChIKey of 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea?
The InChIKey is BFEIRXRIFDROGI-ICWBMWKASA-N. The full InChI is InChI=1S/C9H10N4OS/c1-2-3-4-5-6-10-9(14)12-8-7-11-13-15-8/h2-7H,1H2,(H2,10,12,14)/b4-3+,6-5-.
What are the key properties of 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea?
1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea has a molecular weight of 222.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-hexa-1,3,5-trienyl]-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 130475797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).