2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

C18H23FN4OS — CID 111941085

IUPAC2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\Cc1ccsc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C18H23FN4OS/c1-2-21-18(22-10-14-7-8-25-12-14)23-11-15(17(20)24)9-13-3-5-16(19)6-4-13/h3-8,12,15H,2,9-11H2,1H3,(H2,20,24)(H2,21,22,23)
InChIKeyRPVOYSAIIKQXOW-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.29
Rot. Bonds8

About 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111941085) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111941085
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\Cc1ccsc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C18H23FN4OS/c1-2-21-18(22-10-14-7-8-25-12-14)23-11-15(17(20)24)9-13-3-5-16(19)6-4-13/h3-8,12,15H,2,9-11H2,1H3,(H2,20,24)(H2,21,22,23)
InChIKeyRPVOYSAIIKQXOW-UHFFFAOYSA-N
XLogP2.29
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide 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

2-[[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111636227
2-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111268401
2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111866351
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111343473
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111939122
2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109470838
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111343472
2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111674844
2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111852233
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
2-[[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111020979

Frequently Asked Questions

What is the IUPAC name of 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111941085) is 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is CCN/C(=N\Cc1ccsc1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is RPVOYSAIIKQXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-2-21-18(22-10-14-7-8-25-12-14)23-11-15(17(20)24)9-13-3-5-16(19)6-4-13/h3-8,12,15H,2,9-11H2,1H3,(H2,20,24)(H2,21,22,23).
What are the key properties of 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 362.47 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111941085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).