N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C18H21F3N4OS — CID 111267409

IUPACN-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4OS/c1-22-17(24-9-4-8-23-16(26)15-7-3-10-27-15)25-12-13-5-2-6-14(11-13)18(19,20)21/h2-3,5-7,10-11H,4,8-9,12H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyFZZOHEQQBFXBOB-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.25
Rot. Bonds7

About N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111267409) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111267409
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC NameN-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4OS/c1-22-17(24-9-4-8-23-16(26)15-7-3-10-27-15)25-12-13-5-2-6-14(11-13)18(19,20)21/h2-3,5-7,10-11H,4,8-9,12H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyFZZOHEQQBFXBOB-UHFFFAOYSA-N
XLogP3.25
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111267409) is N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is C/N=C(\NCCCNC(=O)c1cccs1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is FZZOHEQQBFXBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-22-17(24-9-4-8-23-16(26)15-7-3-10-27-15)25-12-13-5-2-6-14(11-13)18(19,20)21/h2-3,5-7,10-11H,4,8-9,12H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 398.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111267409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).