methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate

C9H10N4O2S — CID 6511843

IUPACmethyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N4O2S/c1-16-9(10)12-11-6-7-2-4-8(5-3-7)13(14)15/h2-6H,1H3,(H2,10,12)/b11-6-
InChIKeyPSZJYHCMUWEZJY-WDZFZDKYSA-N
MW238.27 g/mol
LogP1.61
Rot. Bonds3

About methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate

methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate (PubChem CID 6511843) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate
PubChem CID6511843
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Namemethyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N4O2S/c1-16-9(10)12-11-6-7-2-4-8(5-3-7)13(14)15/h2-6H,1H3,(H2,10,12)/b11-6-
InChIKeyPSZJYHCMUWEZJY-WDZFZDKYSA-N
XLogP1.61
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
N'-[(4-nitrophenyl)methylideneamino]benzenecarboximidamide
CID 70171064
methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
CID 22100069
(E)-N-[(E)-(4-methylphenyl)methylideneamino]-1-(4-nitrophenyl)ethanimine
CID 139599982
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide
CID 56693486
(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide
CID 134871207
methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
CID 110510414
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619
methyl N'-[(E)-(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 11821033
methyl N'-[(Z)-pyridin-3-ylmethylideneamino]carbamimidothioate
CID 6850946
methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 6480327

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate (CID 6511843) is methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate is CS/C(N)=N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate?
The InChIKey is PSZJYHCMUWEZJY-WDZFZDKYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-16-9(10)12-11-6-7-2-4-8(5-3-7)13(14)15/h2-6H,1H3,(H2,10,12)/b11-6-.
What are the key properties of methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate?
methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate has a molecular weight of 238.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 6511843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).