3-amino-2-sulfanylbenzonitrile

C7H6N2S — CID 15376704

IUPAC3-amino-2-sulfanylbenzonitrile
SMILESN#Cc1cccc(N)c1S
InChIInChI=1S/C7H6N2S/c8-4-5-2-1-3-6(9)7(5)10/h1-3,10H,9H2
InChIKeyRJZMTFLCAHHLFQ-UHFFFAOYSA-N
MW150.21 g/mol
LogP1.43
Rot. Bonds

About 3-amino-2-sulfanylbenzonitrile

3-amino-2-sulfanylbenzonitrile (PubChem CID 15376704) has the molecular formula C7H6N2S and a molecular weight of 150.21 g/mol. Its IUPAC name is 3-amino-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-amino-2-sulfanylbenzonitrile
PubChem CID15376704
Molecular FormulaC7H6N2S
Molecular Weight150.21 g/mol
Exact Mass150.03
IUPAC Name3-amino-2-sulfanylbenzonitrile
SMILESN#Cc1cccc(N)c1S
InChIInChI=1S/C7H6N2S/c8-4-5-2-1-3-6(9)7(5)10/h1-3,10H,9H2
InChIKeyRJZMTFLCAHHLFQ-UHFFFAOYSA-N
XLogP1.43
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-sulfanylbenzonitrile?
The IUPAC name of 3-amino-2-sulfanylbenzonitrile (CID 15376704) is 3-amino-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-amino-2-sulfanylbenzonitrile?
The canonical SMILES for 3-amino-2-sulfanylbenzonitrile is N#Cc1cccc(N)c1S.
What is the InChIKey of 3-amino-2-sulfanylbenzonitrile?
The InChIKey is RJZMTFLCAHHLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S/c8-4-5-2-1-3-6(9)7(5)10/h1-3,10H,9H2.
What are the key properties of 3-amino-2-sulfanylbenzonitrile?
3-amino-2-sulfanylbenzonitrile has a molecular weight of 150.21 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-sulfanylbenzonitrile is sourced from PubChem (CID 15376704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).