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

C17H21FN4OS — CID 111939429

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCc1ccsc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C17H21FN4OS/c1-20-17(21-9-13-6-7-24-11-13)22-10-14(16(19)23)8-12-2-4-15(18)5-3-12/h2-7,11,14H,8-10H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyLBPBTILTJOOAAI-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.90
Rot. Bonds7

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

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide (PubChem CID 111939429) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
PubChem CID111939429
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCc1ccsc1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C17H21FN4OS/c1-20-17(21-9-13-6-7-24-11-13)22-10-14(16(19)23)8-12-2-4-15(18)5-3-12/h2-7,11,14H,8-10H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyLBPBTILTJOOAAI-UHFFFAOYSA-N
XLogP1.90
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide (CID 111939429) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide is C/N=C(\NCc1ccsc1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide?
The InChIKey is LBPBTILTJOOAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-20-17(21-9-13-6-7-24-11-13)22-10-14(16(19)23)8-12-2-4-15(18)5-3-12/h2-7,11,14H,8-10H2,1H3,(H2,19,23)(H2,20,21,22).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide?
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide has a molecular weight of 348.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111939429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).