(1-amino-3-iminoisoindol-5-yl)methanethiol

C9H9N3S — CID 155714870

IUPAC(1-amino-3-iminoisoindol-5-yl)methanethiol
SMILES[H]/N=C1\N=C(N)c2ccc(CS)cc21
InChIInChI=1S/C9H9N3S/c10-8-6-2-1-5(4-13)3-7(6)9(11)12-8/h1-3,13H,4H2,(H3,10,11,12)
InChIKeyGSLDVPORXXIRIF-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.16
Rot. Bonds1

About (1-amino-3-iminoisoindol-5-yl)methanethiol

(1-amino-3-iminoisoindol-5-yl)methanethiol (PubChem CID 155714870) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is (1-amino-3-iminoisoindol-5-yl)methanethiol.

Molecular Properties

Compound Name(1-amino-3-iminoisoindol-5-yl)methanethiol
PubChem CID155714870
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name(1-amino-3-iminoisoindol-5-yl)methanethiol
SMILES[H]/N=C1\N=C(N)c2ccc(CS)cc21
InChIInChI=1S/C9H9N3S/c10-8-6-2-1-5(4-13)3-7(6)9(11)12-8/h1-3,13H,4H2,(H3,10,11,12)
InChIKeyGSLDVPORXXIRIF-UHFFFAOYSA-N
XLogP1.16
TPSA62.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3-iminoisoindol-5-yl)methanethiol?
The IUPAC name of (1-amino-3-iminoisoindol-5-yl)methanethiol (CID 155714870) is (1-amino-3-iminoisoindol-5-yl)methanethiol.
What is the SMILES notation for (1-amino-3-iminoisoindol-5-yl)methanethiol?
The canonical SMILES for (1-amino-3-iminoisoindol-5-yl)methanethiol is [H]/N=C1\N=C(N)c2ccc(CS)cc21.
What is the InChIKey of (1-amino-3-iminoisoindol-5-yl)methanethiol?
The InChIKey is GSLDVPORXXIRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c10-8-6-2-1-5(4-13)3-7(6)9(11)12-8/h1-3,13H,4H2,(H3,10,11,12).
What are the key properties of (1-amino-3-iminoisoindol-5-yl)methanethiol?
(1-amino-3-iminoisoindol-5-yl)methanethiol has a molecular weight of 191.26 g/mol, XLogP of 1.16, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-iminoisoindol-5-yl)methanethiol is sourced from PubChem (CID 155714870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).