1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea

C14H17N2OP — CID 145350331

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea
SMILESC=C/C=C(\C=C)NC(=O)Nc1ccc(CP)cc1
InChIInChI=1S/C14H17N2OP/c1-3-5-12(4-2)15-14(17)16-13-8-6-11(10-18)7-9-13/h3-9H,1-2,10,18H2,(H2,15,16,17)/b12-5+
InChIKeyRDXHDBOYWWWALS-LFYBBSHMSA-N
MW260.28 g/mol
LogP3.44
Rot. Bonds5

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea

1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea (PubChem CID 145350331) has the molecular formula C14H17N2OP and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea
PubChem CID145350331
Molecular FormulaC14H17N2OP
Molecular Weight260.28 g/mol
Exact Mass260.11
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea
SMILESC=C/C=C(\C=C)NC(=O)Nc1ccc(CP)cc1
InChIInChI=1S/C14H17N2OP/c1-3-5-12(4-2)15-14(17)16-13-8-6-11(10-18)7-9-13/h3-9H,1-2,10,18H2,(H2,15,16,17)/b12-5+
InChIKeyRDXHDBOYWWWALS-LFYBBSHMSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea (CID 145350331) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea is C=C/C=C(\C=C)NC(=O)Nc1ccc(CP)cc1.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea?
The InChIKey is RDXHDBOYWWWALS-LFYBBSHMSA-N. The full InChI is InChI=1S/C14H17N2OP/c1-3-5-12(4-2)15-14(17)16-13-8-6-11(10-18)7-9-13/h3-9H,1-2,10,18H2,(H2,15,16,17)/b12-5+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea?
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea has a molecular weight of 260.28 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(phosphanylmethyl)phenyl]urea is sourced from PubChem (CID 145350331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).