methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate

C16H20N4O2S — CID 143260983

IUPACmethyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate
SMILESCS/C(N)=N/C(O)=C(\N)c1ccccc1NCc1ccc(C)o1
InChIInChI=1S/C16H20N4O2S/c1-10-7-8-11(22-10)9-19-13-6-4-3-5-12(13)14(17)15(21)20-16(18)23-2/h3-8,19,21H,9,17H2,1-2H3,(H2,18,20)/b15-14+
InChIKeyJICNMMIMDUTNLZ-CCEZHUSRSA-N
MW332.43 g/mol
LogP3.02
Rot. Bonds5

About methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate

methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate (PubChem CID 143260983) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate
PubChem CID143260983
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Namemethyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate
SMILESCS/C(N)=N/C(O)=C(\N)c1ccccc1NCc1ccc(C)o1
InChIInChI=1S/C16H20N4O2S/c1-10-7-8-11(22-10)9-19-13-6-4-3-5-12(13)14(17)15(21)20-16(18)23-2/h3-8,19,21H,9,17H2,1-2H3,(H2,18,20)/b15-14+
InChIKeyJICNMMIMDUTNLZ-CCEZHUSRSA-N
XLogP3.02
TPSA109.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(5-methylfuran-2-yl)methylamino]benzamide
CID 113332915
2-iodo-N-[(5-methylfuran-2-yl)methyl]aniline
CID 28978222
3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
CID 112578801
3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269665
N-[2-[(5-methylfuran-2-yl)methylamino]phenyl]methanesulfonamide
CID 43744046
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
tert-butyl N-[2-[(5-methylfuran-2-yl)methylamino]phenyl]carbamate
CID 107240074
2-(difluoromethoxy)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 28623990
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894
3-bromo-2-(methoxymethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 61167541
4-chloro-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 115468900
3-amino-3-hydroxyimino-N-[(5-methylfuran-2-yl)methyl]-2-phenylpropanamide
CID 76975321

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate (CID 143260983) is methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate is CS/C(N)=N/C(O)=C(\N)c1ccccc1NCc1ccc(C)o1.
What is the InChIKey of methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate?
The InChIKey is JICNMMIMDUTNLZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-7-8-11(22-10)9-19-13-6-4-3-5-12(13)14(17)15(21)20-16(18)23-2/h3-8,19,21H,9,17H2,1-2H3,(H2,18,20)/b15-14+.
What are the key properties of methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate?
methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate has a molecular weight of 332.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-2-amino-1-hydroxy-2-[2-[(5-methylfuran-2-yl)methylamino]phenyl]ethenyl]carbamimidothioate is sourced from PubChem (CID 143260983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).