methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate

C16H13N4O3S- — CID 135720606

IUPACmethyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(N([O-])O)cc1C#N)NC(=O)c1ccccc1
InChIInChI=1S/C16H13N4O3S/c1-24-16(19-15(21)11-5-3-2-4-6-11)18-14-8-7-13(20(22)23)9-12(14)10-17/h2-9,22H,1H3,(H,18,19,21)/q-1
InChIKeyUIPYVRSQJAWOLS-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.03
Rot. Bonds3

About methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate

methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate (PubChem CID 135720606) has the molecular formula C16H13N4O3S- and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate
PubChem CID135720606
Molecular FormulaC16H13N4O3S-
Molecular Weight341.37 g/mol
Exact Mass341.07
IUPAC Namemethyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(N([O-])O)cc1C#N)NC(=O)c1ccccc1
InChIInChI=1S/C16H13N4O3S/c1-24-16(19-15(21)11-5-3-2-4-6-11)18-14-8-7-13(20(22)23)9-12(14)10-17/h2-9,22H,1H3,(H,18,19,21)/q-1
InChIKeyUIPYVRSQJAWOLS-UHFFFAOYSA-N
XLogP3.03
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate?
The IUPAC name of methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate (CID 135720606) is methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate is CS/C(=N\c1ccc(N([O-])O)cc1C#N)NC(=O)c1ccccc1.
What is the InChIKey of methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate?
The InChIKey is UIPYVRSQJAWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N4O3S/c1-24-16(19-15(21)11-5-3-2-4-6-11)18-14-8-7-13(20(22)23)9-12(14)10-17/h2-9,22H,1H3,(H,18,19,21)/q-1.
What are the key properties of methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate?
methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate has a molecular weight of 341.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-[2-cyano-4-[hydroxy(oxido)amino]phenyl]carbamimidothioate is sourced from PubChem (CID 135720606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).