2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H26FIN6OS — CID 110035530

IUPAC2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSCCN/C(=N\Cc1ccn(-c2ccc(F)cc2)n1)NCC(=O)N(C)C.I
InChIInChI=1S/C18H25FN6OS.HI/c1-24(2)17(26)13-22-18(20-9-11-27-3)21-12-15-8-10-25(23-15)16-6-4-14(19)5-7-16;/h4-8,10H,9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyXYDHZSOEDHNUSA-UHFFFAOYSA-N
MW520.42 g/mol
LogP2.12
Rot. Bonds8

About 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035530) has the molecular formula C18H26FIN6OS and a molecular weight of 520.42 g/mol. Its IUPAC name is 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110035530
Molecular FormulaC18H26FIN6OS
Molecular Weight520.42 g/mol
Exact Mass520.09
IUPAC Name2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSCCN/C(=N\Cc1ccn(-c2ccc(F)cc2)n1)NCC(=O)N(C)C.I
InChIInChI=1S/C18H25FN6OS.HI/c1-24(2)17(26)13-22-18(20-9-11-27-3)21-12-15-8-10-25(23-15)16-6-4-14(19)5-7-16;/h4-8,10H,9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyXYDHZSOEDHNUSA-UHFFFAOYSA-N
XLogP2.12
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036943
2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363931
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111516473
2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035556
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034533
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110034255
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941590
N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 119133044
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035987

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035530) is 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CSCCN/C(=N\Cc1ccn(-c2ccc(F)cc2)n1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XYDHZSOEDHNUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6OS.HI/c1-24(2)17(26)13-22-18(20-9-11-27-3)21-12-15-8-10-25(23-15)16-6-4-14(19)5-7-16;/h4-8,10H,9,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).