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

C19H23F3N4OS — CID 111267613

IUPACN-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C19H23F3N4OS/c1-2-23-18(25-10-5-9-24-17(27)16-8-4-11-28-16)26-13-14-6-3-7-15(12-14)19(20,21)22/h3-4,6-8,11-12H,2,5,9-10,13H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyDFKISJSUOQRARP-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.64
Rot. Bonds8

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

N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111267613) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111267613
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC NameN-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C19H23F3N4OS/c1-2-23-18(25-10-5-9-24-17(27)16-8-4-11-28-16)26-13-14-6-3-7-15(12-14)19(20,21)22/h3-4,6-8,11-12H,2,5,9-10,13H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyDFKISJSUOQRARP-UHFFFAOYSA-N
XLogP3.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.64
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-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111267613) is N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is DFKISJSUOQRARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c1-2-23-18(25-10-5-9-24-17(27)16-8-4-11-28-16)26-13-14-6-3-7-15(12-14)19(20,21)22/h3-4,6-8,11-12H,2,5,9-10,13H2,1H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 412.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111267613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).