ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate

C12H16N2OS — CID 15783640

IUPACethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate
SMILESCCO/C(=N\C(=S)N(C)C)c1ccccc1
InChIInChI=1S/C12H16N2OS/c1-4-15-11(13-12(16)14(2)3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3/b13-11-
InChIKeyDHYWEUGRAHDMGK-QBFSEMIESA-N
MW236.34 g/mol
LogP2.32
Rot. Bonds2

About ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate

ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate (PubChem CID 15783640) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate
PubChem CID15783640
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Nameethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate
SMILESCCO/C(=N\C(=S)N(C)C)c1ccccc1
InChIInChI=1S/C12H16N2OS/c1-4-15-11(13-12(16)14(2)3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3/b13-11-
InChIKeyDHYWEUGRAHDMGK-QBFSEMIESA-N
XLogP2.32
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.32
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 23330240
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
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O-phenacyl N,N-dimethylcarbamothioate
CID 88793573
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CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate?
The IUPAC name of ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate (CID 15783640) is ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate.
What is the SMILES notation for ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate?
The canonical SMILES for ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate is CCO/C(=N\C(=S)N(C)C)c1ccccc1.
What is the InChIKey of ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate?
The InChIKey is DHYWEUGRAHDMGK-QBFSEMIESA-N. The full InChI is InChI=1S/C12H16N2OS/c1-4-15-11(13-12(16)14(2)3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3/b13-11-.
What are the key properties of ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate?
ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate has a molecular weight of 236.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate is sourced from PubChem (CID 15783640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).