1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea

C13H21N3O — CID 167181345

IUPAC1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea
SMILES[H]/N=C/N(/C=C\C)C(=O)N(C=C)/C=C\CCCC
InChIInChI=1S/C13H21N3O/c1-4-7-8-9-11-15(6-3)13(17)16(12-14)10-5-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3/b10-5-,11-9-,14-12+
InChIKeyHXGPLUDGPYXVFK-LHBGMRQMSA-N
MW235.33 g/mol
LogP3.70
Rot. Bonds7

About 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea

1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea (PubChem CID 167181345) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea.

Molecular Properties

Compound Name1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea
PubChem CID167181345
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea
SMILES[H]/N=C/N(/C=C\C)C(=O)N(C=C)/C=C\CCCC
InChIInChI=1S/C13H21N3O/c1-4-7-8-9-11-15(6-3)13(17)16(12-14)10-5-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3/b10-5-,11-9-,14-12+
InChIKeyHXGPLUDGPYXVFK-LHBGMRQMSA-N
XLogP3.70
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

hept-2-ene;methanol
CID 135236025
methane;oct-3-en-2-one
CID 175702789
formic acid;oct-2-ene
CID 159391664
bis((Z)-hexadec-9-enamide);prop-1-ene
CID 158850340
1-methanimidoyl-1,3-bis[(Z)-prop-1-enyl]thiourea
CID 163586216
[[(E)-hept-2-enoyl]amino]methyl-trimethylazanium
CID 101274924
but-2-enoic acid;(Z)-hexadec-5-ene
CID 175450029
hept-3-en-2-one;oct-3-en-2-one
CID 159843047
(Z)-dodec-2-ene;propan-2-one
CID 175013676
2-[bis(octadec-1-enyl)carbamoyl]benzoic acid
CID 139819843
(2E,7E)-dodeca-2,7-diene
CID 173295735
(Z)-dec-5-ene;hex-1-ene
CID 141304086

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea?
The IUPAC name of 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea (CID 167181345) is 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea.
What is the SMILES notation for 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea?
The canonical SMILES for 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea is [H]/N=C/N(/C=C\C)C(=O)N(C=C)/C=C\CCCC.
What is the InChIKey of 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea?
The InChIKey is HXGPLUDGPYXVFK-LHBGMRQMSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-7-8-9-11-15(6-3)13(17)16(12-14)10-5-2/h5-6,9-12,14H,3-4,7-8H2,1-2H3/b10-5-,11-9-,14-12+.
What are the key properties of 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea?
1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea has a molecular weight of 235.33 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-[(Z)-hex-1-enyl]-3-methanimidoyl-3-[(Z)-prop-1-enyl]urea is sourced from PubChem (CID 167181345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).