2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate

C25H25N5O2S — CID 46931627

IUPAC2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate
SMILESCC#CCOc1cnc(C(=O)Nc2cccc(C/N=C(/N)SCCc3ccccc3)c2)cn1
InChIInChI=1S/C25H25N5O2S/c1-2-3-13-32-23-18-27-22(17-28-23)24(31)30-21-11-7-10-20(15-21)16-29-25(26)33-14-12-19-8-5-4-6-9-19/h4-11,15,17-18H,12-14,16H2,1H3,(H2,26,29)(H,30,31)
InChIKeyQUFBBLIQKVBHHJ-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.92
Rot. Bonds9

About 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate

2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate (PubChem CID 46931627) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate.

Molecular Properties

Compound Name2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate
PubChem CID46931627
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate
SMILESCC#CCOc1cnc(C(=O)Nc2cccc(C/N=C(/N)SCCc3ccccc3)c2)cn1
InChIInChI=1S/C25H25N5O2S/c1-2-3-13-32-23-18-27-22(17-28-23)24(31)30-21-11-7-10-20(15-21)16-29-25(26)33-14-12-19-8-5-4-6-9-19/h4-11,15,17-18H,12-14,16H2,1H3,(H2,26,29)(H,30,31)
InChIKeyQUFBBLIQKVBHHJ-UHFFFAOYSA-N
XLogP3.92
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide
CID 70233726
5-amino-N-[3-(methoxymethyl)phenyl]pyridine-2-carboxamide
CID 81317223
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-phenylmethoxypyrazine-2-carboxamide
CID 59250975
N-(3-acetylphenyl)-5-(2-phenylethylamino)pyrazine-2-carboxamide
CID 109283988
N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 123794138
5-methyl-N-[3-(methylaminomethyl)phenyl]pyrazine-2-carboxamide
CID 43601855
[(2R,3S)-4,4,4-trifluoro-1-[2-fluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-3-hydroxy-2-methylbutan-2-yl] N'-methylcarbamimidothioate
CID 130434903
N-[3-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 88931010
N-(3,4-dimethoxyphenyl)-5-(2-phenylethylamino)pyrazine-2-carboxamide
CID 109283984
5-chloro-N-[3-(3-hydroxypropyl)phenyl]pyrazine-2-carboxamide
CID 107372169
N-(4-fluoro-2-methylphenyl)-5-phenylmethoxypyrazine-2-carboxamide
CID 154863196
5-(aminomethyl)-N-(3-ethylphenyl)pyridine-2-carboxamide
CID 55230586

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate?
The IUPAC name of 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate (CID 46931627) is 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate.
What is the SMILES notation for 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate?
The canonical SMILES for 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate is CC#CCOc1cnc(C(=O)Nc2cccc(C/N=C(/N)SCCc3ccccc3)c2)cn1.
What is the InChIKey of 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate?
The InChIKey is QUFBBLIQKVBHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-2-3-13-32-23-18-27-22(17-28-23)24(31)30-21-11-7-10-20(15-21)16-29-25(26)33-14-12-19-8-5-4-6-9-19/h4-11,15,17-18H,12-14,16H2,1H3,(H2,26,29)(H,30,31).
What are the key properties of 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate?
2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate has a molecular weight of 459.58 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate is sourced from PubChem (CID 46931627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).