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

C29H34F4N4OS — CID 143508759

IUPAC[(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(S/C(=N\Cc1ccccc1F)NCCCc1ccc(C(F)(F)F)cc1)C(/C=C\C(C)NC(=O)NC)=C/C
InChIInChI=1S/C29H34F4N4OS/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/h5-7,10-17,20H,3,8-9,18-19H2,1-2,4H3,(H,35,36)(H2,34,37,38)/b15-12-,23-5+
InChIKeyFJDNDKSBYPNBCE-NLPVFYJBSA-N
MW562.68 g/mol
LogP6.99
Rot. Bonds11

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

[(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 143508759) has the molecular formula C29H34F4N4OS and a molecular weight of 562.68 g/mol. Its IUPAC name is [(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 Name[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
PubChem CID143508759
Molecular FormulaC29H34F4N4OS
Molecular Weight562.68 g/mol
Exact Mass562.24
IUPAC Name[(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(S/C(=N\Cc1ccccc1F)NCCCc1ccc(C(F)(F)F)cc1)C(/C=C\C(C)NC(=O)NC)=C/C
InChIInChI=1S/C29H34F4N4OS/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/h5-7,10-17,20H,3,8-9,18-19H2,1-2,4H3,(H,35,36)(H2,34,37,38)/b15-12-,23-5+
InChIKeyFJDNDKSBYPNBCE-NLPVFYJBSA-N
XLogP6.99
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 56.99
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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 [(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate (CID 143508759) is [(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 [(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 [(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(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 [(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 FJDNDKSBYPNBCE-NLPVFYJBSA-N. The full InChI is InChI=1S/C29H34F4N4OS/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/h5-7,10-17,20H,3,8-9,18-19H2,1-2,4H3,(H,35,36)(H2,34,37,38)/b15-12-,23-5+.
What are the key properties of [(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate?
[(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 562.68 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 143508759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).