1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea

C10H17N5O2 — CID 118147048

IUPAC1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea
SMILESC=C(/C=C(\C=C/CC)NC(=O)NN)NC(N)=O
InChIInChI=1S/C10H17N5O2/c1-3-4-5-8(14-10(17)15-12)6-7(2)13-9(11)16/h4-6H,2-3,12H2,1H3,(H3,11,13,16)(H2,14,15,17)/b5-4-,8-6+
InChIKeyWTOZHWVRZFYXTI-GSGSLZOQSA-N
MW239.28 g/mol
LogP0.19
Rot. Bonds5

About 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea

1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea (PubChem CID 118147048) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea.

Molecular Properties

Compound Name1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea
PubChem CID118147048
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea
SMILESC=C(/C=C(\C=C/CC)NC(=O)NN)NC(N)=O
InChIInChI=1S/C10H17N5O2/c1-3-4-5-8(14-10(17)15-12)6-7(2)13-9(11)16/h4-6H,2-3,12H2,1H3,(H3,11,13,16)(H2,14,15,17)/b5-4-,8-6+
InChIKeyWTOZHWVRZFYXTI-GSGSLZOQSA-N
XLogP0.19
TPSA122.27 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea?
The IUPAC name of 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea (CID 118147048) is 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea.
What is the SMILES notation for 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea?
The canonical SMILES for 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea is C=C(/C=C(\C=C/CC)NC(=O)NN)NC(N)=O.
What is the InChIKey of 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea?
The InChIKey is WTOZHWVRZFYXTI-GSGSLZOQSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-3-4-5-8(14-10(17)15-12)6-7(2)13-9(11)16/h4-6H,2-3,12H2,1H3,(H3,11,13,16)(H2,14,15,17)/b5-4-,8-6+.
What are the key properties of 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea?
1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea has a molecular weight of 239.28 g/mol, XLogP of 0.19, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(3E,5Z)-2-(carbamoylamino)octa-1,3,5-trien-4-yl]urea is sourced from PubChem (CID 118147048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).