2-(4-methylsulfanylanilino)acetonitrile

C9H10N2S — CID 28573203

IUPAC2-(4-methylsulfanylanilino)acetonitrile
SMILESCSc1ccc(NCC#N)cc1
InChIInChI=1S/C9H10N2S/c1-12-9-4-2-8(3-5-9)11-7-6-10/h2-5,11H,7H2,1H3
InChIKeyWWFZFISJGKONAA-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.34
Rot. Bonds3

About 2-(4-methylsulfanylanilino)acetonitrile

2-(4-methylsulfanylanilino)acetonitrile (PubChem CID 28573203) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)acetonitrile
PubChem CID28573203
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2-(4-methylsulfanylanilino)acetonitrile
SMILESCSc1ccc(NCC#N)cc1
InChIInChI=1S/C9H10N2S/c1-12-9-4-2-8(3-5-9)11-7-6-10/h2-5,11H,7H2,1H3
InChIKeyWWFZFISJGKONAA-UHFFFAOYSA-N
XLogP2.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methylsulfanylphenyl)methanediamine
CID 115225438
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
N'-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 15686149
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2,2-dimethyl-N'-(4-methylsulfanylphenyl)butane-1,4-diamine
CID 115204721
(2S)-1-(4-methylsulfanylanilino)propan-2-ol
CID 93345415
2-[4-(diethylamino)anilino]acetonitrile
CID 63180222
4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
CID 63888074
2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
CID 61229789
3-(4-methylsulfanylanilino)-3-phenylpropanenitrile
CID 55117719
1-methoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 63931302
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylanilino)acetonitrile?
The IUPAC name of 2-(4-methylsulfanylanilino)acetonitrile (CID 28573203) is 2-(4-methylsulfanylanilino)acetonitrile.
What is the SMILES notation for 2-(4-methylsulfanylanilino)acetonitrile?
The canonical SMILES for 2-(4-methylsulfanylanilino)acetonitrile is CSc1ccc(NCC#N)cc1.
What is the InChIKey of 2-(4-methylsulfanylanilino)acetonitrile?
The InChIKey is WWFZFISJGKONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-12-9-4-2-8(3-5-9)11-7-6-10/h2-5,11H,7H2,1H3.
What are the key properties of 2-(4-methylsulfanylanilino)acetonitrile?
2-(4-methylsulfanylanilino)acetonitrile has a molecular weight of 178.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylanilino)acetonitrile is sourced from PubChem (CID 28573203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).