N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide

C22H29F3N4O2S2 — CID 54376475

IUPACN'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide
SMILESCc1cc(CSCC/N=C(\C[N+](=O)[O-])NCCc2cccc(C(F)(F)F)c2)sc1CN(C)C
InChIInChI=1S/C22H29F3N4O2S2/c1-16-11-19(33-20(16)13-28(2)3)15-32-10-9-27-21(14-29(30)31)26-8-7-17-5-4-6-18(12-17)22(23,24)25/h4-6,11-12H,7-10,13-15H2,1-3H3,(H,26,27)
InChIKeyUWVYAYMFFXIWFN-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.88
Rot. Bonds12

About N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide

N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide (PubChem CID 54376475) has the molecular formula C22H29F3N4O2S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide.

Molecular Properties

Compound NameN'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide
PubChem CID54376475
Molecular FormulaC22H29F3N4O2S2
Molecular Weight502.63 g/mol
Exact Mass502.17
IUPAC NameN'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide
SMILESCc1cc(CSCC/N=C(\C[N+](=O)[O-])NCCc2cccc(C(F)(F)F)c2)sc1CN(C)C
InChIInChI=1S/C22H29F3N4O2S2/c1-16-11-19(33-20(16)13-28(2)3)15-32-10-9-27-21(14-29(30)31)26-8-7-17-5-4-6-18(12-17)22(23,24)25/h4-6,11-12H,7-10,13-15H2,1-3H3,(H,26,27)
InChIKeyUWVYAYMFFXIWFN-UHFFFAOYSA-N
XLogP4.88
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-1-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-(4-fluorophenyl)ethanol
CID 19894000
N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
CID 54121033
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124852434
N-[2-[[2-[(dimethylamino)methyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
CID 54284358
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 3594293
4-methoxy-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide
CID 2742043
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
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N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide?
The IUPAC name of N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide (CID 54376475) is N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide.
What is the SMILES notation for N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide?
The canonical SMILES for N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide is Cc1cc(CSCC/N=C(\C[N+](=O)[O-])NCCc2cccc(C(F)(F)F)c2)sc1CN(C)C.
What is the InChIKey of N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide?
The InChIKey is UWVYAYMFFXIWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2S2/c1-16-11-19(33-20(16)13-28(2)3)15-32-10-9-27-21(14-29(30)31)26-8-7-17-5-4-6-18(12-17)22(23,24)25/h4-6,11-12H,7-10,13-15H2,1-3H3,(H,26,27).
What are the key properties of N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide?
N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide has a molecular weight of 502.63 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide is sourced from PubChem (CID 54376475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).