N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide

C15H24FIN4OS — CID 111609927

IUPACN-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)cc1)NCC(C)(C)SC.I
InChIInChI=1S/C15H23FN4OS.HI/c1-15(2,22-4)10-19-14(17-3)18-9-13(21)20-12-7-5-11(16)6-8-12;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeyQBPOBCKPSMTRSE-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.69
Rot. Bonds6

About N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide

N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111609927) has the molecular formula C15H24FIN4OS and a molecular weight of 454.35 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111609927
Molecular FormulaC15H24FIN4OS
Molecular Weight454.35 g/mol
Exact Mass454.07
IUPAC NameN-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)cc1)NCC(C)(C)SC.I
InChIInChI=1S/C15H23FN4OS.HI/c1-15(2,22-4)10-19-14(17-3)18-9-13(21)20-12-7-5-11(16)6-8-12;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeyQBPOBCKPSMTRSE-UHFFFAOYSA-N
XLogP2.69
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235
N-(4-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide
CID 110977953
N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111611999
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111903449
2-[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111197331
N-(4-fluorophenyl)-2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 110933584
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111610968
N-(4-fluorophenyl)-2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111404781
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111858024
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111411222
N-(4-fluorophenyl)-2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]acetamide
CID 111257049
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609933

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111609927) is N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1ccc(F)cc1)NCC(C)(C)SC.I.
What is the InChIKey of N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is QBPOBCKPSMTRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4OS.HI/c1-15(2,22-4)10-19-14(17-3)18-9-13(21)20-12-7-5-11(16)6-8-12;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 454.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111609927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).