ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate

C31H38F4N4OS — CID 143508758

IUPACethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
SMILESC=C.C=C(S/C(=N\Cc1ccccc1F)NCCCc1ccc(C(F)(F)F)cc1)C(/C=C\C(C)NC(=O)NC)=C/C
InChIInChI=1S/C29H34F4N4OS.C2H4/c1-5-23(15-12-20(2)37-27(38)34-4)21(3)39-28(36-19-24-10-6-7-11-26(24)30)35-18-8-9-22-13-16-25(17-14-22)29(31,32)33;1-2/h5-7,10-17,20H,3,8-9,18-19H2,1-2,4H3,(H,35,36)(H2,34,37,38);1-2H2/b15-12-,23-5+;
InChIKeySLWSSWSFAZCINH-UTOOKDNSSA-N
MW590.73 g/mol
LogP7.79
Rot. Bonds11

About ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate

ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate (PubChem CID 143508758) has the molecular formula C31H38F4N4OS and a molecular weight of 590.73 g/mol. Its IUPAC name is ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate.

Molecular Properties

Compound Nameethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
PubChem CID143508758
Molecular FormulaC31H38F4N4OS
Molecular Weight590.73 g/mol
Exact Mass590.27
IUPAC Nameethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
SMILESC=C.C=C(S/C(=N\Cc1ccccc1F)NCCCc1ccc(C(F)(F)F)cc1)C(/C=C\C(C)NC(=O)NC)=C/C
InChIInChI=1S/C29H34F4N4OS.C2H4/c1-5-23(15-12-20(2)37-27(38)34-4)21(3)39-28(36-19-24-10-6-7-11-26(24)30)35-18-8-9-22-13-16-25(17-14-22)29(31,32)33;1-2/h5-7,10-17,20H,3,8-9,18-19H2,1-2,4H3,(H,35,36)(H2,34,37,38);1-2H2/b15-12-,23-5+;
InChIKeySLWSSWSFAZCINH-UTOOKDNSSA-N
XLogP7.79
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-Benzhydryl-3-(4,5-dihydrothiazol-2-yl)urea
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1-[(4-Fluorophenyl)methyl]-3-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazine-2,4-dione
CID 58578866
1-[5-Fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 71036199
N-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-N-[N'-[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]carbamimidoyl]formamide
CID 88294576
1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea
CID 88898753
(5E,7Z)-6-[4-(1,1-difluoroethyl)-2-[3-[4-(trifluoromethyl)phenyl]propylimino]-1,3-thiazolidin-5-yl]-3-methyl-4-methylidene-1,9-dihydro-1,3-diazonin-2-one;ethane
CID 143509058
(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752142
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752144
(2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 2313312
(2S)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 2313313
(2R)-5-cyclohexyl-6-cyclohexylimino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 2313328

Frequently Asked Questions

What is the IUPAC name of ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate?
The IUPAC name of ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate (CID 143508758) is ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate.
What is the SMILES notation for ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate?
The canonical SMILES for ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate is C=C.C=C(S/C(=N\Cc1ccccc1F)NCCCc1ccc(C(F)(F)F)cc1)C(/C=C\C(C)NC(=O)NC)=C/C.
What is the InChIKey of ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate?
The InChIKey is SLWSSWSFAZCINH-UTOOKDNSSA-N. The full InChI is InChI=1S/C29H34F4N4OS.C2H4/c1-5-23(15-12-20(2)37-27(38)34-4)21(3)39-28(36-19-24-10-6-7-11-26(24)30)35-18-8-9-22-13-16-25(17-14-22)29(31,32)33;1-2/h5-7,10-17,20H,3,8-9,18-19H2,1-2,4H3,(H,35,36)(H2,34,37,38);1-2H2/b15-12-,23-5+;.
What are the key properties of ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate?
ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate has a molecular weight of 590.73 g/mol, XLogP of 7.79, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate is sourced from PubChem (CID 143508758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).