1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea

C8H14FN3O — CID 163743081

IUPAC1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea
SMILESCCCNC(=O)NC(/C=C\N)=C/F
InChIInChI=1S/C8H14FN3O/c1-2-5-11-8(13)12-7(6-9)3-4-10/h3-4,6H,2,5,10H2,1H3,(H2,11,12,13)/b4-3-,7-6+
InChIKeyLJLOVVNRFIXDMI-WWVFNRLHSA-N
MW187.22 g/mol
LogP0.98
Rot. Bonds4

About 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea

1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea (PubChem CID 163743081) has the molecular formula C8H14FN3O and a molecular weight of 187.22 g/mol. Its IUPAC name is 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea.

Molecular Properties

Compound Name1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea
PubChem CID163743081
Molecular FormulaC8H14FN3O
Molecular Weight187.22 g/mol
Exact Mass187.11
IUPAC Name1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea
SMILESCCCNC(=O)NC(/C=C\N)=C/F
InChIInChI=1S/C8H14FN3O/c1-2-5-11-8(13)12-7(6-9)3-4-10/h3-4,6H,2,5,10H2,1H3,(H2,11,12,13)/b4-3-,7-6+
InChIKeyLJLOVVNRFIXDMI-WWVFNRLHSA-N
XLogP0.98
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.98
H-Bond Donors ≤ 53
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 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea?
The IUPAC name of 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea (CID 163743081) is 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea.
What is the SMILES notation for 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea?
The canonical SMILES for 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea is CCCNC(=O)NC(/C=C\N)=C/F.
What is the InChIKey of 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea?
The InChIKey is LJLOVVNRFIXDMI-WWVFNRLHSA-N. The full InChI is InChI=1S/C8H14FN3O/c1-2-5-11-8(13)12-7(6-9)3-4-10/h3-4,6H,2,5,10H2,1H3,(H2,11,12,13)/b4-3-,7-6+.
What are the key properties of 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea?
1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea has a molecular weight of 187.22 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z)-4-amino-1-fluorobuta-1,3-dien-2-yl]-3-propylurea is sourced from PubChem (CID 163743081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).