ethyl 2-methyl-N-phenylbenzenecarboximidothioate

C16H17NS — CID 134550826

IUPACethyl 2-methyl-N-phenylbenzenecarboximidothioate
SMILESCCS/C(=N\c1ccccc1)c1ccccc1C
InChIInChI=1S/C16H17NS/c1-3-18-16(15-12-8-7-9-13(15)2)17-14-10-5-4-6-11-14/h4-12H,3H2,1-2H3/b17-16-
InChIKeyAQCVOELAOSRZEW-MSUUIHNZSA-N
MW255.39 g/mol
LogP4.83
Rot. Bonds3

About ethyl 2-methyl-N-phenylbenzenecarboximidothioate

ethyl 2-methyl-N-phenylbenzenecarboximidothioate (PubChem CID 134550826) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is ethyl 2-methyl-N-phenylbenzenecarboximidothioate.

Molecular Properties

Compound Nameethyl 2-methyl-N-phenylbenzenecarboximidothioate
PubChem CID134550826
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Nameethyl 2-methyl-N-phenylbenzenecarboximidothioate
SMILESCCS/C(=N\c1ccccc1)c1ccccc1C
InChIInChI=1S/C16H17NS/c1-3-18-16(15-12-8-7-9-13(15)2)17-14-10-5-4-6-11-14/h4-12H,3H2,1-2H3/b17-16-
InChIKeyAQCVOELAOSRZEW-MSUUIHNZSA-N
XLogP4.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-seleno-benzanilide
CID 21155417
N-[1-(2-methylphenyl)propylidene]hydroxylamine
CID 130665567
(2-methylphenyl) N-phenylpropanimidothioate
CID 143805896
S-ethylsulfanyl 2-methylbenzenecarbothioate
CID 87154325
4'-Hydroxy-2-methylselenobenzanilide
CID 88700972
ethane;methyl N-phenylbenzenecarboximidothioate
CID 90772274
N,1-diphenylbutan-2-imine
CID 13015455
ethanol;2-phenylguanidine
CID 172840613
1-ethyl-1-(2-methylphenyl)-2-phenylguanidine
CID 62362486
ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3940489
(NE)-N-[2-ethylsulfonyl-1-(2-methylphenyl)ethylidene]hydroxylamine
CID 102550856
2-phenylethyl N-phenylpropanimidothioate
CID 69128548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-N-phenylbenzenecarboximidothioate?
The IUPAC name of ethyl 2-methyl-N-phenylbenzenecarboximidothioate (CID 134550826) is ethyl 2-methyl-N-phenylbenzenecarboximidothioate.
What is the SMILES notation for ethyl 2-methyl-N-phenylbenzenecarboximidothioate?
The canonical SMILES for ethyl 2-methyl-N-phenylbenzenecarboximidothioate is CCS/C(=N\c1ccccc1)c1ccccc1C.
What is the InChIKey of ethyl 2-methyl-N-phenylbenzenecarboximidothioate?
The InChIKey is AQCVOELAOSRZEW-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H17NS/c1-3-18-16(15-12-8-7-9-13(15)2)17-14-10-5-4-6-11-14/h4-12H,3H2,1-2H3/b17-16-.
What are the key properties of ethyl 2-methyl-N-phenylbenzenecarboximidothioate?
ethyl 2-methyl-N-phenylbenzenecarboximidothioate has a molecular weight of 255.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-N-phenylbenzenecarboximidothioate is sourced from PubChem (CID 134550826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).