methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate

C12H14N2OS — CID 58503820

IUPACmethyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(C#N)cc(OC(C)C)c1
InChIInChI=1S/C12H14N2OS/c1-8(2)15-11-5-9(7-13)4-10(6-11)12(14)16-3/h4-6,8,14H,1-3H3/b14-12-
InChIKeyVZOQPEAPHJDVFH-OWBHPGMISA-N
MW234.32 g/mol
LogP3.03
Rot. Bonds3

About methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate

methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate (PubChem CID 58503820) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate
PubChem CID58503820
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Namemethyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(C#N)cc(OC(C)C)c1
InChIInChI=1S/C12H14N2OS/c1-8(2)15-11-5-9(7-13)4-10(6-11)12(14)16-3/h4-6,8,14H,1-3H3/b14-12-
InChIKeyVZOQPEAPHJDVFH-OWBHPGMISA-N
XLogP3.03
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-Dimethylphenoxy)ethyl thiocyanate
CID 11805901
Methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate
CID 66996486
Methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate
CID 70670169
Methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate
CID 70670200
3-(2-ethyl-2-fluoropent-4-enoxy)-5-[1-[(2Z)-penta-2,4-dien-2-yl]sulfanylethenyl]benzonitrile
CID 156394989
3-(4-Ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile
CID 163575929
6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile
CID 164686918
Methyl 3-methyl-5-(trifluoromethoxy)benzenecarboximidothioate
CID 153228117
Methyl 3-phenylmethoxybenzenecarboximidothioate;hydroiodide
CID 24196132
3-Methyl-5-propan-2-yloxybenzonitrile
CID 58503696
5-Propan-2-yloxybenzene-1,3-dicarbonitrile
CID 58503738
Methyl 3-methoxy-5-methylbenzenecarboximidothioate
CID 58503772

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate?
The IUPAC name of methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate (CID 58503820) is methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate.
What is the SMILES notation for methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate?
The canonical SMILES for methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate is [H]/N=C(\SC)c1cc(C#N)cc(OC(C)C)c1.
What is the InChIKey of methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate?
The InChIKey is VZOQPEAPHJDVFH-OWBHPGMISA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8(2)15-11-5-9(7-13)4-10(6-11)12(14)16-3/h4-6,8,14H,1-3H3/b14-12-.
What are the key properties of methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate?
methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate has a molecular weight of 234.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-propan-2-yloxybenzenecarboximidothioate is sourced from PubChem (CID 58503820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).