S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine

C8H11N3S — CID 123209239

IUPACS-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine
SMILES[H]/N=C(\CSN)c1cccc(N)c1
InChIInChI=1S/C8H11N3S/c9-7-3-1-2-6(4-7)8(10)5-12-11/h1-4,10H,5,9,11H2/b10-8+
InChIKeyJKNIYAXCBVQOTP-CSKARUKUSA-N
MW181.26 g/mol
LogP1.24
Rot. Bonds3

About S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine

S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine (PubChem CID 123209239) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine
PubChem CID123209239
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC NameS-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine
SMILES[H]/N=C(\CSN)c1cccc(N)c1
InChIInChI=1S/C8H11N3S/c9-7-3-1-2-6(4-7)8(10)5-12-11/h1-4,10H,5,9,11H2/b10-8+
InChIKeyJKNIYAXCBVQOTP-CSKARUKUSA-N
XLogP1.24
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-hydrazinylidenebenzenecarboximidamide
CID 123350949
3-(3-phenylbenzenecarboximidoyl)aniline
CID 145441675
4-(3-aminophenyl)-4-imino-3,3-dimethylbutanamide
CID 142201014
(3-aminobenzoyl)azanium
CID 142343873
3-[(E)-2-(3-aminophenyl)-1,2-diphenylethenyl]aniline
CID 101105697
[amino-(3-aminophenyl)methylidene]azanium
CID 6931095
3-[1-(3-aminophenyl)-2,2-diphenylethenyl]aniline
CID 10428749
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
(3-aminophenyl)-(4-aminophenyl)methanone;bis(4-aminophenyl)methanone
CID 160593593
3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline
CID 21392403
(3-aminophenyl)-(4-aminophenyl)methanone;bis(3-aminophenyl)methanone
CID 69316817
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432

Frequently Asked Questions

What is the IUPAC name of S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine?
The IUPAC name of S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine (CID 123209239) is S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine.
What is the SMILES notation for S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine?
The canonical SMILES for S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine is [H]/N=C(\CSN)c1cccc(N)c1.
What is the InChIKey of S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine?
The InChIKey is JKNIYAXCBVQOTP-CSKARUKUSA-N. The full InChI is InChI=1S/C8H11N3S/c9-7-3-1-2-6(4-7)8(10)5-12-11/h1-4,10H,5,9,11H2/b10-8+.
What are the key properties of S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine?
S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine has a molecular weight of 181.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-aminophenyl)-2-iminoethyl]thiohydroxylamine is sourced from PubChem (CID 123209239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).