benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate

C15H14N4O3S — CID 168612131

IUPACbenzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(O)cc([N+](=O)[O-])c1)SCc1ccccc1
InChIInChI=1S/C15H14N4O3S/c16-15(23-10-11-4-2-1-3-5-11)18-17-9-12-6-13(19(21)22)8-14(20)7-12/h1-9,20H,10H2,(H2,16,18)
InChIKeyZBLHQLJRPZWTEB-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.88
Rot. Bonds5

About benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate (PubChem CID 168612131) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
PubChem CID168612131
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Namebenzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(O)cc([N+](=O)[O-])c1)SCc1ccccc1
InChIInChI=1S/C15H14N4O3S/c16-15(23-10-11-4-2-1-3-5-11)18-17-9-12-6-13(19(21)22)8-14(20)7-12/h1-9,20H,10H2,(H2,16,18)
InChIKeyZBLHQLJRPZWTEB-UHFFFAOYSA-N
XLogP2.88
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.88
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613626
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612358
benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
CID 168612099
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613029
benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate
CID 168613221
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate (CID 168612131) is benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(O)cc([N+](=O)[O-])c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate?
The InChIKey is ZBLHQLJRPZWTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c16-15(23-10-11-4-2-1-3-5-11)18-17-9-12-6-13(19(21)22)8-14(20)7-12/h1-9,20H,10H2,(H2,16,18).
What are the key properties of benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate has a molecular weight of 330.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).