methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate

C10H13N3S — CID 110510414

IUPACmethyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C\c1cccc(C)c1
InChIInChI=1S/C10H13N3S/c1-8-4-3-5-9(6-8)7-12-13-10(11)14-2/h3-7H,1-2H3,(H2,11,13)/b12-7-
InChIKeyQUIPFTGLQPTTSC-GHXNOFRVSA-N
MW207.30 g/mol
LogP2.01
Rot. Bonds2

About methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate

methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate (PubChem CID 110510414) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
PubChem CID110510414
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Namemethyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C\c1cccc(C)c1
InChIInChI=1S/C10H13N3S/c1-8-4-3-5-9(6-8)7-12-13-10(11)14-2/h3-7H,1-2H3,(H2,11,13)/b12-7-
InChIKeyQUIPFTGLQPTTSC-GHXNOFRVSA-N
XLogP2.01
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate (CID 110510414) is methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate is CS/C(N)=N/N=C\c1cccc(C)c1.
What is the InChIKey of methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is QUIPFTGLQPTTSC-GHXNOFRVSA-N. The full InChI is InChI=1S/C10H13N3S/c1-8-4-3-5-9(6-8)7-12-13-10(11)14-2/h3-7H,1-2H3,(H2,11,13)/b12-7-.
What are the key properties of methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate?
methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 207.30 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 110510414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).