bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea

C18H36BrN3O2 — CID 144804327

IUPACbromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea
SMILESC.C=C.C=C/C=C(\C=C/C)CCCC(=O)NNC(N)=O.CBr.CC
InChIInChI=1S/C12H19N3O2.C2H6.C2H4.CH3Br.CH4/c1-3-6-10(7-4-2)8-5-9-11(16)14-15-12(13)17;3*1-2;/h3-4,6-7H,1,5,8-9H2,2H3,(H,14,16)(H3,13,15,17);1-2H3;1-2H2;1H3;1H4/b7-4-,10-6+;;;;
InChIKeyWCLPNKFHVVMQBR-XWYAIJRISA-N
MW406.41 g/mol
LogP5.02
Rot. Bonds6

About bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea

bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea (PubChem CID 144804327) has the molecular formula C18H36BrN3O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea.

Molecular Properties

Compound Namebromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea
PubChem CID144804327
Molecular FormulaC18H36BrN3O2
Molecular Weight406.41 g/mol
Exact Mass405.20
IUPAC Namebromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea
SMILESC.C=C.C=C/C=C(\C=C/C)CCCC(=O)NNC(N)=O.CBr.CC
InChIInChI=1S/C12H19N3O2.C2H6.C2H4.CH3Br.CH4/c1-3-6-10(7-4-2)8-5-9-11(16)14-15-12(13)17;3*1-2;/h3-4,6-7H,1,5,8-9H2,2H3,(H,14,16)(H3,13,15,17);1-2H3;1-2H2;1H3;1H4/b7-4-,10-6+;;;;
InChIKeyWCLPNKFHVVMQBR-XWYAIJRISA-N
XLogP5.02
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea with MolForge

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Related Compounds

ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
(6Z)-1-amino-6-[(Z)-prop-1-enyl]nona-6,8-dien-3-one
CID 163240839
(4Z)-N,2-dioxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane
CID 143265988
(3Z)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 134516324
2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperazin-1-yl]acetohydrazide
CID 138741369
(decanoylamino)urea
CID 65426818
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienehydrazide
CID 143851447
ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 142823912
ethane;2-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]acetic acid
CID 143432503
ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
CID 142107986
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanimine
CID 142294235
N-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanimine
CID 166868320

Frequently Asked Questions

What is the IUPAC name of bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea?
The IUPAC name of bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea (CID 144804327) is bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea.
What is the SMILES notation for bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea?
The canonical SMILES for bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea is C.C=C.C=C/C=C(\C=C/C)CCCC(=O)NNC(N)=O.CBr.CC.
What is the InChIKey of bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea?
The InChIKey is WCLPNKFHVVMQBR-XWYAIJRISA-N. The full InChI is InChI=1S/C12H19N3O2.C2H6.C2H4.CH3Br.CH4/c1-3-6-10(7-4-2)8-5-9-11(16)14-15-12(13)17;3*1-2;/h3-4,6-7H,1,5,8-9H2,2H3,(H,14,16)(H3,13,15,17);1-2H3;1-2H2;1H3;1H4/b7-4-,10-6+;;;;.
What are the key properties of bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea?
bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea has a molecular weight of 406.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;ethane;ethene;methane;[[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienoyl]amino]urea is sourced from PubChem (CID 144804327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).