2-amino-3-(2,6-diaminophenyl)benzenethiol

C12H13N3S — CID 90697488

IUPAC2-amino-3-(2,6-diaminophenyl)benzenethiol
SMILESNc1cccc(N)c1-c1cccc(S)c1N
InChIInChI=1S/C12H13N3S/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(16)12(7)15/h1-6,16H,13-15H2
InChIKeySKEKFQJQYQDYLK-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.39
Rot. Bonds1

About 2-amino-3-(2,6-diaminophenyl)benzenethiol

2-amino-3-(2,6-diaminophenyl)benzenethiol (PubChem CID 90697488) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-amino-3-(2,6-diaminophenyl)benzenethiol.

Molecular Properties

Compound Name2-amino-3-(2,6-diaminophenyl)benzenethiol
PubChem CID90697488
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-amino-3-(2,6-diaminophenyl)benzenethiol
SMILESNc1cccc(N)c1-c1cccc(S)c1N
InChIInChI=1S/C12H13N3S/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(16)12(7)15/h1-6,16H,13-15H2
InChIKeySKEKFQJQYQDYLK-UHFFFAOYSA-N
XLogP2.39
TPSA78.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-Diaminophenyl)benzene-1,3-diamine
CID 316250
Biphenyl-2,4-ylenediamine
CID 85268
3,3'-Dimercaptobenzidine
CID 2754742
Benzenethiol, 2-amino-5-ethyl-
CID 10374643
[1,1'-Biphenyl]-2,4,4'-triamine
CID 14794838
5-Thiocyanato-[1,1'-biphenyl]-2-amine
CID 19089244
2-Aminophenylthiophenol
CID 19438380
2,4-Diaminodiphenylmethan
CID 19862061
Aminobenzidine hydrochloride
CID 22061900
Aminophenylthiophenol
CID 22259586
2-Amino-6-phenylbenzenethiol
CID 22599105
3,3'-Dimercaptobenzidine dihydrochloride
CID 22723473

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,6-diaminophenyl)benzenethiol?
The IUPAC name of 2-amino-3-(2,6-diaminophenyl)benzenethiol (CID 90697488) is 2-amino-3-(2,6-diaminophenyl)benzenethiol.
What is the SMILES notation for 2-amino-3-(2,6-diaminophenyl)benzenethiol?
The canonical SMILES for 2-amino-3-(2,6-diaminophenyl)benzenethiol is Nc1cccc(N)c1-c1cccc(S)c1N.
What is the InChIKey of 2-amino-3-(2,6-diaminophenyl)benzenethiol?
The InChIKey is SKEKFQJQYQDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(16)12(7)15/h1-6,16H,13-15H2.
What are the key properties of 2-amino-3-(2,6-diaminophenyl)benzenethiol?
2-amino-3-(2,6-diaminophenyl)benzenethiol has a molecular weight of 231.32 g/mol, XLogP of 2.39, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,6-diaminophenyl)benzenethiol is sourced from PubChem (CID 90697488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).