3-amino-4-propan-2-ylsulfanylbenzonitrile

C10H12N2S — CID 60884054

IUPAC3-amino-4-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1ccc(C#N)cc1N
InChIInChI=1S/C10H12N2S/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,12H2,1-2H3
InChIKeyZEJOYKXDVAEFNC-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.64
Rot. Bonds2

About 3-amino-4-propan-2-ylsulfanylbenzonitrile

3-amino-4-propan-2-ylsulfanylbenzonitrile (PubChem CID 60884054) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 3-amino-4-propan-2-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-propan-2-ylsulfanylbenzonitrile
PubChem CID60884054
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name3-amino-4-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1ccc(C#N)cc1N
InChIInChI=1S/C10H12N2S/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,12H2,1-2H3
InChIKeyZEJOYKXDVAEFNC-UHFFFAOYSA-N
XLogP2.64
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
3-amino-4-methylbenzonitrile;ethane
CID 145234513
3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile
CID 90798884
4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile
CID 10638751
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
2-(2-amino-5-cyanophenyl)propanoic acid
CID 130135497
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-propan-2-ylsulfanylbenzonitrile?
The IUPAC name of 3-amino-4-propan-2-ylsulfanylbenzonitrile (CID 60884054) is 3-amino-4-propan-2-ylsulfanylbenzonitrile.
What is the SMILES notation for 3-amino-4-propan-2-ylsulfanylbenzonitrile?
The canonical SMILES for 3-amino-4-propan-2-ylsulfanylbenzonitrile is CC(C)Sc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-propan-2-ylsulfanylbenzonitrile?
The InChIKey is ZEJOYKXDVAEFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,12H2,1-2H3.
What are the key properties of 3-amino-4-propan-2-ylsulfanylbenzonitrile?
3-amino-4-propan-2-ylsulfanylbenzonitrile has a molecular weight of 192.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propan-2-ylsulfanylbenzonitrile is sourced from PubChem (CID 60884054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).