methyl N'-(2-phenylethylideneamino)carbamimidothioate

C10H13N3S — CID 158206951

IUPACmethyl N'-(2-phenylethylideneamino)carbamimidothioate
SMILESCSC(N)=NN=CCc1ccccc1
InChIInChI=1S/C10H13N3S/c1-14-10(11)13-12-8-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,13)
InChIKeyWISFQYZUOHFEFR-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.89
Rot. Bonds3

About methyl N'-(2-phenylethylideneamino)carbamimidothioate

methyl N'-(2-phenylethylideneamino)carbamimidothioate (PubChem CID 158206951) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is methyl N'-(2-phenylethylideneamino)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-phenylethylideneamino)carbamimidothioate
PubChem CID158206951
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Namemethyl N'-(2-phenylethylideneamino)carbamimidothioate
SMILESCSC(N)=NN=CCc1ccccc1
InChIInChI=1S/C10H13N3S/c1-14-10(11)13-12-8-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,13)
InChIKeyWISFQYZUOHFEFR-UHFFFAOYSA-N
XLogP1.89
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.89
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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Related Compounds

2-(3-phenylpropylideneamino)guanidine
CID 5053229
methyl N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 6850944
methyl N'-(1-phenylbutylideneamino)carbamimidothioate
CID 131862850
nitric acid;1-[(E)-2-phenylethylideneamino]-2-[(Z)-2-phenylethylideneamino]guanidine
CID 51056890
methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate
CID 172916516
2-[2-(4-hydroxyphenyl)ethylideneamino]guanidine;hydrochloride
CID 76547169
methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide
CID 135777394
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-(propan-2-ylideneamino)carbamimidothioate
CID 5385994
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
CID 110510414
1-amino-3-phenylprop-1-en-1-ol
CID 67202427

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-phenylethylideneamino)carbamimidothioate?
The IUPAC name of methyl N'-(2-phenylethylideneamino)carbamimidothioate (CID 158206951) is methyl N'-(2-phenylethylideneamino)carbamimidothioate.
What is the SMILES notation for methyl N'-(2-phenylethylideneamino)carbamimidothioate?
The canonical SMILES for methyl N'-(2-phenylethylideneamino)carbamimidothioate is CSC(N)=NN=CCc1ccccc1.
What is the InChIKey of methyl N'-(2-phenylethylideneamino)carbamimidothioate?
The InChIKey is WISFQYZUOHFEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-14-10(11)13-12-8-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,13).
What are the key properties of methyl N'-(2-phenylethylideneamino)carbamimidothioate?
methyl N'-(2-phenylethylideneamino)carbamimidothioate has a molecular weight of 207.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-phenylethylideneamino)carbamimidothioate is sourced from PubChem (CID 158206951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).