ethane;methyl N-phenylbenzenecarboximidothioate

C18H25NS — CID 90772274

IUPACethane;methyl N-phenylbenzenecarboximidothioate
SMILESCC.CC.CS/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NS.2C2H6/c1-16-14(12-8-4-2-5-9-12)15-13-10-6-3-7-11-13;2*1-2/h2-11H,1H3;2*1-2H3/b15-14-;;
InChIKeyUKAIZWGZMHUKMZ-GEKVWEGFSA-N
MW287.47 g/mol
LogP6.18
Rot. Bonds2

About ethane;methyl N-phenylbenzenecarboximidothioate

ethane;methyl N-phenylbenzenecarboximidothioate (PubChem CID 90772274) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is ethane;methyl N-phenylbenzenecarboximidothioate.

Molecular Properties

Compound Nameethane;methyl N-phenylbenzenecarboximidothioate
PubChem CID90772274
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Nameethane;methyl N-phenylbenzenecarboximidothioate
SMILESCC.CC.CS/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NS.2C2H6/c1-16-14(12-8-4-2-5-9-12)15-13-10-6-3-7-11-13;2*1-2/h2-11H,1H3;2*1-2H3/b15-14-;;
InChIKeyUKAIZWGZMHUKMZ-GEKVWEGFSA-N
XLogP6.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 56.18
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

methyl N-benzoylbenzenecarboximidothioate
CID 134892296
methyl N-(benzenecarboximidoyl)benzenecarboximidothioate
CID 10491182
N,N,N'-triphenylbenzenecarboximidamide;hydrochloride
CID 163338390
methyl N-(2-oxo-2-phenylacetyl)-N'-phenylcarbamimidothioate
CID 136680231
phenyl N-(4-bromophenyl)benzenecarboximidothioate
CID 621069
methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate
CID 10063565
ethane;methyl benzenecarbodithioate
CID 144606812
methyl 5-ethoxy-N-phenylpyridine-2-carboximidothioate
CID 146277101
(4-nitrophenyl) N-phenylbenzenecarboximidothioate
CID 601888
methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide
CID 117067087
2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
sodium N-phenylbenzenecarboximidate
CID 101478237

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-phenylbenzenecarboximidothioate?
The IUPAC name of ethane;methyl N-phenylbenzenecarboximidothioate (CID 90772274) is ethane;methyl N-phenylbenzenecarboximidothioate.
What is the SMILES notation for ethane;methyl N-phenylbenzenecarboximidothioate?
The canonical SMILES for ethane;methyl N-phenylbenzenecarboximidothioate is CC.CC.CS/C(=N\c1ccccc1)c1ccccc1.
What is the InChIKey of ethane;methyl N-phenylbenzenecarboximidothioate?
The InChIKey is UKAIZWGZMHUKMZ-GEKVWEGFSA-N. The full InChI is InChI=1S/C14H13NS.2C2H6/c1-16-14(12-8-4-2-5-9-12)15-13-10-6-3-7-11-13;2*1-2/h2-11H,1H3;2*1-2H3/b15-14-;;.
What are the key properties of ethane;methyl N-phenylbenzenecarboximidothioate?
ethane;methyl N-phenylbenzenecarboximidothioate has a molecular weight of 287.47 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-phenylbenzenecarboximidothioate is sourced from PubChem (CID 90772274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).