O-[2-(2-cyanoethyl)phenyl] carbamothioate

C10H10N2OS — CID 126619278

IUPACO-[2-(2-cyanoethyl)phenyl] carbamothioate
SMILESN#CCCc1ccccc1OC(N)=S
InChIInChI=1S/C10H10N2OS/c11-7-3-5-8-4-1-2-6-9(8)13-10(12)14/h1-2,4,6H,3,5H2,(H2,12,14)
InChIKeySIBQIHGNFZMALJ-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.77
Rot. Bonds3

About O-[2-(2-cyanoethyl)phenyl] carbamothioate

O-[2-(2-cyanoethyl)phenyl] carbamothioate (PubChem CID 126619278) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is O-[2-(2-cyanoethyl)phenyl] carbamothioate.

Molecular Properties

Compound NameO-[2-(2-cyanoethyl)phenyl] carbamothioate
PubChem CID126619278
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC NameO-[2-(2-cyanoethyl)phenyl] carbamothioate
SMILESN#CCCc1ccccc1OC(N)=S
InChIInChI=1S/C10H10N2OS/c11-7-3-5-8-4-1-2-6-9(8)13-10(12)14/h1-2,4,6H,3,5H2,(H2,12,14)
InChIKeySIBQIHGNFZMALJ-UHFFFAOYSA-N
XLogP1.77
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)propanenitrile
CID 53434291
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
O-(2-butylphenyl) carbamothioate;carbamothioic S-acid
CID 87663702
3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile
CID 134843592
3-(2-ethylphenyl)propanenitrile
CID 66922465
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
O-(2-cyanoethyl) benzenecarbothioate
CID 87380015
3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile
CID 134621531
[2-(cyanomethyl)phenyl] ethyl carbonate
CID 165430803
3-[2-(2-methylphenyl)phenyl]propanenitrile
CID 90950416

Frequently Asked Questions

What is the IUPAC name of O-[2-(2-cyanoethyl)phenyl] carbamothioate?
The IUPAC name of O-[2-(2-cyanoethyl)phenyl] carbamothioate (CID 126619278) is O-[2-(2-cyanoethyl)phenyl] carbamothioate.
What is the SMILES notation for O-[2-(2-cyanoethyl)phenyl] carbamothioate?
The canonical SMILES for O-[2-(2-cyanoethyl)phenyl] carbamothioate is N#CCCc1ccccc1OC(N)=S.
What is the InChIKey of O-[2-(2-cyanoethyl)phenyl] carbamothioate?
The InChIKey is SIBQIHGNFZMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c11-7-3-5-8-4-1-2-6-9(8)13-10(12)14/h1-2,4,6H,3,5H2,(H2,12,14).
What are the key properties of O-[2-(2-cyanoethyl)phenyl] carbamothioate?
O-[2-(2-cyanoethyl)phenyl] carbamothioate has a molecular weight of 206.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(2-cyanoethyl)phenyl] carbamothioate is sourced from PubChem (CID 126619278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).