N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

C18H27F3N4OS — CID 111626432

IUPACN-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CCCCSC)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27F3N4OS/c1-3-22-17(24-10-4-5-13-27-2)25-12-11-23-16(26)14-6-8-15(9-7-14)18(19,20)21/h6-9H,3-5,10-13H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBUEAFYGDQIHZOP-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.13
Rot. Bonds10

About N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 111626432) has the molecular formula C18H27F3N4OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID111626432
Molecular FormulaC18H27F3N4OS
Molecular Weight404.50 g/mol
Exact Mass404.19
IUPAC NameN-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CCCCSC)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27F3N4OS/c1-3-22-17(24-10-4-5-13-27-2)25-12-11-23-16(26)14-6-8-15(9-7-14)18(19,20)21/h6-9H,3-5,10-13H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyBUEAFYGDQIHZOP-UHFFFAOYSA-N
XLogP3.13
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.13
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'}

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Related Compounds

4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111629167
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770
N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111904447
1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 136926456
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110944024
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111626478
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111626194
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]-4-methoxybenzamide
CID 111161547
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110973731

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 111626432) is N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is CCN/C(=N\CCCCSC)NCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is BUEAFYGDQIHZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4OS/c1-3-22-17(24-10-4-5-13-27-2)25-12-11-23-16(26)14-6-8-15(9-7-14)18(19,20)21/h6-9H,3-5,10-13H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 404.50 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 111626432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).