[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate

C26H25F3N4O3S — CID 143865342

IUPAC[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate
SMILESC=C/N=C(\Sc1cccc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)c1)c1cc(OC)c(OC)cc1N
InChIInChI=1S/C26H25F3N4O3S/c1-5-31-24(19-13-22(35-3)23(36-4)14-21(19)30)37-18-8-6-7-16(11-18)32-25(34)33-17-10-9-15(2)20(12-17)26(27,28)29/h5-14H,1,30H2,2-4H3,(H2,32,33,34)/b31-24-
InChIKeyUBERUMNXTIEXIB-QLTSDVKISA-N
MW530.57 g/mol
LogP6.94
Rot. Bonds7

About [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate

[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate (PubChem CID 143865342) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate.

Molecular Properties

Compound Name[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate
PubChem CID143865342
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate
SMILESC=C/N=C(\Sc1cccc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)c1)c1cc(OC)c(OC)cc1N
InChIInChI=1S/C26H25F3N4O3S/c1-5-31-24(19-13-22(35-3)23(36-4)14-21(19)30)37-18-8-6-7-16(11-18)32-25(34)33-17-10-9-15(2)20(12-17)26(27,28)29/h5-14H,1,30H2,2-4H3,(H2,32,33,34)/b31-24-
InChIKeyUBERUMNXTIEXIB-QLTSDVKISA-N
XLogP6.94
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-ethenyl-4,5-dimethoxy-2-methyl-N-(3-methylphenyl)benzenecarboximidamide
CID 142018083
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea
CID 58267764
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10110546
1-(3-fluoro-4-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839665
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
1-(2-methoxy-5-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 51062441
2-amino-N-(3-hydroxyphenyl)-4,5-dimethoxybenzamide
CID 61168074
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
1-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 971209

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate?
The IUPAC name of [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate (CID 143865342) is [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate.
What is the SMILES notation for [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate?
The canonical SMILES for [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate is C=C/N=C(\Sc1cccc(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)c1)c1cc(OC)c(OC)cc1N.
What is the InChIKey of [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate?
The InChIKey is UBERUMNXTIEXIB-QLTSDVKISA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-5-31-24(19-13-22(35-3)23(36-4)14-21(19)30)37-18-8-6-7-16(11-18)32-25(34)33-17-10-9-15(2)20(12-17)26(27,28)29/h5-14H,1,30H2,2-4H3,(H2,32,33,34)/b31-24-.
What are the key properties of [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate?
[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate has a molecular weight of 530.57 g/mol, XLogP of 6.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 2-amino-N-ethenyl-4,5-dimethoxybenzenecarboximidothioate is sourced from PubChem (CID 143865342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).