3-aminoisoindole-1-thione

C8H6N2S — CID 14142925

IUPAC3-aminoisoindole-1-thione
SMILESNC1=NC(=S)c2ccccc21
InChIInChI=1S/C8H6N2S/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11)
InChIKeyUUIDPZXIEZXAFV-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.08
Rot. Bonds

About 3-aminoisoindole-1-thione

3-aminoisoindole-1-thione (PubChem CID 14142925) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 3-aminoisoindole-1-thione.

Molecular Properties

Compound Name3-aminoisoindole-1-thione
PubChem CID14142925
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name3-aminoisoindole-1-thione
SMILESNC1=NC(=S)c2ccccc21
InChIInChI=1S/C8H6N2S/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11)
InChIKeyUUIDPZXIEZXAFV-UHFFFAOYSA-N
XLogP1.08
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-aminoisoindol-1-ylidene)azanium
CID 40544635
3-iminoisoindol-1-amine
CID 139180243
3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine
CID 13090123
3-(3-chlorophenyl)iminoisoindol-1-amine
CID 705547
3-iminoisoindole-1,4-diamine
CID 173277790
3-(2-methylquinolin-8-yl)iminoisoindol-1-amine
CID 19154475
3-(2-methoxyphenyl)iminoisoindol-1-amine
CID 2312220
2-(2-aminophenyl)benzene-1,3-diamine
CID 22068804
3-chlorobenzoic acid;3-iminoisoindol-1-amine
CID 23223243
chloro acetate;3-iminoisoindol-1-amine
CID 174364510
5-(2-bromophenyl)-1,2,4-triazole-3-thione
CID 18778688
2-phenyl-6-phosphanylaniline
CID 149253059

Frequently Asked Questions

What is the IUPAC name of 3-aminoisoindole-1-thione?
The IUPAC name of 3-aminoisoindole-1-thione (CID 14142925) is 3-aminoisoindole-1-thione.
What is the SMILES notation for 3-aminoisoindole-1-thione?
The canonical SMILES for 3-aminoisoindole-1-thione is NC1=NC(=S)c2ccccc21.
What is the InChIKey of 3-aminoisoindole-1-thione?
The InChIKey is UUIDPZXIEZXAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11).
What are the key properties of 3-aminoisoindole-1-thione?
3-aminoisoindole-1-thione has a molecular weight of 162.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoisoindole-1-thione is sourced from PubChem (CID 14142925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).