N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

C26H26F3N5O2S — CID 161392847

IUPACN-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESCCOc1ccccc1NC(C)=S.[H]/N=C/c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3N4O.C10H13NOS/c17-16(18,19)24-14-7-5-13(6-8-14)22-10-23-15(21)12-3-1-11(9-20)2-4-12;1-3-12-10-7-5-4-6-9(10)11-8(2)13/h1-10,20H,(H2,21,22,23);4-7H,3H2,1-2H3,(H,11,13)/b20-9+;
InChIKeyVTFHGBWNHZOXFZ-NFLPFLSFSA-N
MW529.59 g/mol
LogP6.49
Rot. Bonds8

About N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 161392847) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
PubChem CID161392847
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC NameN-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESCCOc1ccccc1NC(C)=S.[H]/N=C/c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3N4O.C10H13NOS/c17-16(18,19)24-14-7-5-13(6-8-14)22-10-23-15(21)12-3-1-11(9-20)2-4-12;1-3-12-10-7-5-4-6-9(10)11-8(2)13/h1-10,20H,(H2,21,22,23);4-7H,3H2,1-2H3,(H,11,13)/b20-9+;
InChIKeyVTFHGBWNHZOXFZ-NFLPFLSFSA-N
XLogP6.49
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123697297
1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123419318
N-(2-ethoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 7935075
4-[(Z)-[(E)-[4-methyl-3-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123214851
1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea
CID 123265014
propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
CID 123434018
ethyl 4-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzoate
CID 94832125
[(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate
CID 145161965
4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123745074
4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123306970
4-N-(2-ethoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19153756
N-(2-ethoxyphenyl)-4-formylbenzamide
CID 134025431

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The IUPAC name of N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (CID 161392847) is N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is CCOc1ccccc1NC(C)=S.[H]/N=C/c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The InChIKey is VTFHGBWNHZOXFZ-NFLPFLSFSA-N. The full InChI is InChI=1S/C16H13F3N4O.C10H13NOS/c17-16(18,19)24-14-7-5-13(6-8-14)22-10-23-15(21)12-3-1-11(9-20)2-4-12;1-3-12-10-7-5-4-6-9(10)11-8(2)13/h1-10,20H,(H2,21,22,23);4-7H,3H2,1-2H3,(H,11,13)/b20-9+;.
What are the key properties of N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 529.59 g/mol, XLogP of 6.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 161392847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).