O-(3-cyanophenyl) N,N-dimethylcarbamothioate

C10H10N2OS — CID 14795402

IUPACO-(3-cyanophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cccc(C#N)c1
InChIInChI=1S/C10H10N2OS/c1-12(2)10(14)13-9-5-3-4-8(6-9)7-11/h3-6H,1-2H3
InChIKeyNOLRYPVPBMLDDA-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.78
Rot. Bonds1

About O-(3-cyanophenyl) N,N-dimethylcarbamothioate

O-(3-cyanophenyl) N,N-dimethylcarbamothioate (PubChem CID 14795402) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is O-(3-cyanophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(3-cyanophenyl) N,N-dimethylcarbamothioate
PubChem CID14795402
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC NameO-(3-cyanophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cccc(C#N)c1
InChIInChI=1S/C10H10N2OS/c1-12(2)10(14)13-9-5-3-4-8(6-9)7-11/h3-6H,1-2H3
InChIKeyNOLRYPVPBMLDDA-UHFFFAOYSA-N
XLogP1.78
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N,N-dimethylbenzenecarbothioamide
CID 156695114
(3-cyanophenyl) cyanate
CID 134259418
3-[3-(dimethylamino)phenoxy]benzonitrile
CID 102818049
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-(1-hydroxypropan-2-yloxy)benzonitrile
CID 126975960
3-(difluoromethoxy)benzonitrile
CID 2736988
3-ethenoxybenzonitrile
CID 11788364
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
2,6-bis(3-cyanophenoxy)-N,N-dimethylpyridine-3-carboxamide
CID 10596169
3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952

Frequently Asked Questions

What is the IUPAC name of O-(3-cyanophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(3-cyanophenyl) N,N-dimethylcarbamothioate (CID 14795402) is O-(3-cyanophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(3-cyanophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(3-cyanophenyl) N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1cccc(C#N)c1.
What is the InChIKey of O-(3-cyanophenyl) N,N-dimethylcarbamothioate?
The InChIKey is NOLRYPVPBMLDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-12(2)10(14)13-9-5-3-4-8(6-9)7-11/h3-6H,1-2H3.
What are the key properties of O-(3-cyanophenyl) N,N-dimethylcarbamothioate?
O-(3-cyanophenyl) N,N-dimethylcarbamothioate has a molecular weight of 206.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-cyanophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 14795402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).