N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C19H25FN4OS — CID 111853626

IUPACN-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C19H25FN4OS/c1-3-21-19(24-13-15-7-8-16(20)14(2)12-15)23-10-5-9-22-18(25)17-6-4-11-26-17/h4,6-8,11-12H,3,5,9-10,13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyLPCWIUJWIABHFA-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.07
Rot. Bonds8

About N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111853626) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111853626
Molecular FormulaC19H25FN4OS
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC NameN-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C19H25FN4OS/c1-3-21-19(24-13-15-7-8-16(20)14(2)12-15)23-10-5-9-22-18(25)17-6-4-11-26-17/h4,6-8,11-12H,3,5,9-10,13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyLPCWIUJWIABHFA-UHFFFAOYSA-N
XLogP3.07
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.07
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'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111853626) is N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is LPCWIUJWIABHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS/c1-3-21-19(24-13-15-7-8-16(20)14(2)12-15)23-10-5-9-22-18(25)17-6-4-11-26-17/h4,6-8,11-12H,3,5,9-10,13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 3.07, 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'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111853626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).