O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate

C12H12N2O2S — CID 134374996

IUPACO-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate
SMILESCNC(=S)Oc1ccc(C#N)cc1OC1CC1
InChIInChI=1S/C12H12N2O2S/c1-14-12(17)16-10-5-2-8(7-13)6-11(10)15-9-3-4-9/h2,5-6,9H,3-4H2,1H3,(H,14,17)
InChIKeyOOTNZOFSZPMJGW-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.98
Rot. Bonds3

About O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate

O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate (PubChem CID 134374996) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate.

Molecular Properties

Compound NameO-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate
PubChem CID134374996
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameO-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate
SMILESCNC(=S)Oc1ccc(C#N)cc1OC1CC1
InChIInChI=1S/C12H12N2O2S/c1-14-12(17)16-10-5-2-8(7-13)6-11(10)15-9-3-4-9/h2,5-6,9H,3-4H2,1H3,(H,14,17)
InChIKeyOOTNZOFSZPMJGW-UHFFFAOYSA-N
XLogP1.98
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
4-cyclopentyloxy-3-methylbenzonitrile
CID 60929177
4-amino-3-cyclobutyloxybenzonitrile
CID 112623559
4-methoxy-3-(oxetan-3-yloxy)benzonitrile
CID 117293213
3-chloro-4-cyclopentyloxybenzonitrile
CID 58439107
3-(2-hydroxycyclopentyl)oxy-4-methylbenzonitrile
CID 107659871
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
CID 64734756
4-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile
CID 60929293
4-amino-3-(3-methylcyclohexyl)oxybenzonitrile
CID 113444310
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
CID 62808322

Frequently Asked Questions

What is the IUPAC name of O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate?
The IUPAC name of O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate (CID 134374996) is O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate.
What is the SMILES notation for O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate?
The canonical SMILES for O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate is CNC(=S)Oc1ccc(C#N)cc1OC1CC1.
What is the InChIKey of O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate?
The InChIKey is OOTNZOFSZPMJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-14-12(17)16-10-5-2-8(7-13)6-11(10)15-9-3-4-9/h2,5-6,9H,3-4H2,1H3,(H,14,17).
What are the key properties of O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate?
O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate has a molecular weight of 248.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-cyano-2-cyclopropyloxyphenyl) N-methylcarbamothioate is sourced from PubChem (CID 134374996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).