3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea

C11H17N3O — CID 89229687

IUPAC3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea
SMILESC=CC(/C=C\N)=C/C(=C)NC(=O)N(C)C
InChIInChI=1S/C11H17N3O/c1-5-10(6-7-12)8-9(2)13-11(15)14(3)4/h5-8H,1-2,12H2,3-4H3,(H,13,15)/b7-6-,10-8-
InChIKeyAIDFSFIDMGKFAP-INZNQPOWSA-N
MW207.28 g/mol
LogP1.36
Rot. Bonds4

About 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea

3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea (PubChem CID 89229687) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea
PubChem CID89229687
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea
SMILESC=CC(/C=C\N)=C/C(=C)NC(=O)N(C)C
InChIInChI=1S/C11H17N3O/c1-5-10(6-7-12)8-9(2)13-11(15)14(3)4/h5-8H,1-2,12H2,3-4H3,(H,13,15)/b7-6-,10-8-
InChIKeyAIDFSFIDMGKFAP-INZNQPOWSA-N
XLogP1.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea (CID 89229687) is 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea is C=CC(/C=C\N)=C/C(=C)NC(=O)N(C)C.
What is the InChIKey of 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea?
The InChIKey is AIDFSFIDMGKFAP-INZNQPOWSA-N. The full InChI is InChI=1S/C11H17N3O/c1-5-10(6-7-12)8-9(2)13-11(15)14(3)4/h5-8H,1-2,12H2,3-4H3,(H,13,15)/b7-6-,10-8-.
What are the key properties of 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea?
3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea has a molecular weight of 207.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5Z)-6-amino-4-ethenylhexa-1,3,5-trien-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 89229687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).