(2-cyanophenyl)-ethylcarbamothioic S-acid

C10H10N2OS — CID 57225373

IUPAC(2-cyanophenyl)-ethylcarbamothioic S-acid
SMILESCCN(C(=O)S)c1ccccc1C#N
InChIInChI=1S/C10H10N2OS/c1-2-12(10(13)14)9-6-4-3-5-8(9)7-11/h3-6H,2H2,1H3,(H,13,14)
InChIKeyQHOLPSNSDNVCEF-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.43
Rot. Bonds2

About (2-cyanophenyl)-ethylcarbamothioic S-acid

(2-cyanophenyl)-ethylcarbamothioic S-acid (PubChem CID 57225373) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is (2-cyanophenyl)-ethylcarbamothioic S-acid.

Molecular Properties

Compound Name(2-cyanophenyl)-ethylcarbamothioic S-acid
PubChem CID57225373
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name(2-cyanophenyl)-ethylcarbamothioic S-acid
SMILESCCN(C(=O)S)c1ccccc1C#N
InChIInChI=1S/C10H10N2OS/c1-2-12(10(13)14)9-6-4-3-5-8(9)7-11/h3-6H,2H2,1H3,(H,13,14)
InChIKeyQHOLPSNSDNVCEF-UHFFFAOYSA-N
XLogP2.43
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 61009108
2-(N-methyl-2-propanoylanilino)benzonitrile
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methyl 2-(2-cyano-N-methylanilino)-2-oxoacetate
CID 112617468
3-cyano-N-ethyl-N-naphthalen-1-ylbenzamide
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2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
2-[cyclopropyl(ethyl)amino]benzonitrile
CID 43264326
2-(N-acetyl-2-cyanoanilino)-N-benzyl-N-methylacetamide
CID 113180655
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
2-(aminomethyl)-N-(2-cyanophenyl)-2-ethyl-N-methylbutanamide
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N-(2-cyanophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)-ethylcarbamothioic S-acid?
The IUPAC name of (2-cyanophenyl)-ethylcarbamothioic S-acid (CID 57225373) is (2-cyanophenyl)-ethylcarbamothioic S-acid.
What is the SMILES notation for (2-cyanophenyl)-ethylcarbamothioic S-acid?
The canonical SMILES for (2-cyanophenyl)-ethylcarbamothioic S-acid is CCN(C(=O)S)c1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)-ethylcarbamothioic S-acid?
The InChIKey is QHOLPSNSDNVCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-2-12(10(13)14)9-6-4-3-5-8(9)7-11/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of (2-cyanophenyl)-ethylcarbamothioic S-acid?
(2-cyanophenyl)-ethylcarbamothioic S-acid has a molecular weight of 206.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)-ethylcarbamothioic S-acid is sourced from PubChem (CID 57225373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).