N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

C18H23ClN4OS — CID 111175301

IUPACN-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCNC(=O)c1cccs1
InChIInChI=1S/C18H23ClN4OS/c1-2-20-18(23-13-14-7-3-4-8-15(14)19)22-11-6-10-21-17(24)16-9-5-12-25-16/h3-5,7-9,12H,2,6,10-11,13H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyYBEVKDKNIMAEAK-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.28
Rot. Bonds8

About N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 111175301) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID111175301
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC NameN-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCNC(=O)c1cccs1
InChIInChI=1S/C18H23ClN4OS/c1-2-20-18(23-13-14-7-3-4-8-15(14)19)22-11-6-10-21-17(24)16-9-5-12-25-16/h3-5,7-9,12H,2,6,10-11,13H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyYBEVKDKNIMAEAK-UHFFFAOYSA-N
XLogP3.28
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.28
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'}

Analyze N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111374626
N-[3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111244196
N-[3-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110938228
N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111411373
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111342682
N-[3-[[ethylamino-(pentylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111130027
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111928752

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 111175301) is N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\Cc1ccccc1Cl)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is YBEVKDKNIMAEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-2-20-18(23-13-14-7-3-4-8-15(14)19)22-11-6-10-21-17(24)16-9-5-12-25-16/h3-5,7-9,12H,2,6,10-11,13H2,1H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 378.93 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111175301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).