2,3-diamino-5-bromobenzenethiol

C6H7BrN2S — CID 143121859

IUPAC2,3-diamino-5-bromobenzenethiol
SMILESNc1cc(Br)cc(S)c1N
InChIInChI=1S/C6H7BrN2S/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H,8-9H2
InChIKeyUGHXODIKQSDDGJ-UHFFFAOYSA-N
MW219.11 g/mol
LogP1.90
Rot. Bonds

About 2,3-diamino-5-bromobenzenethiol

2,3-diamino-5-bromobenzenethiol (PubChem CID 143121859) has the molecular formula C6H7BrN2S and a molecular weight of 219.11 g/mol. Its IUPAC name is 2,3-diamino-5-bromobenzenethiol.

Molecular Properties

Compound Name2,3-diamino-5-bromobenzenethiol
PubChem CID143121859
Molecular FormulaC6H7BrN2S
Molecular Weight219.11 g/mol
Exact Mass217.95
IUPAC Name2,3-diamino-5-bromobenzenethiol
SMILESNc1cc(Br)cc(S)c1N
InChIInChI=1S/C6H7BrN2S/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H,8-9H2
InChIKeyUGHXODIKQSDDGJ-UHFFFAOYSA-N
XLogP1.90
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 51.90
H-Bond Donors ≤ 53
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 2,3-diamino-5-bromobenzenethiol?
The IUPAC name of 2,3-diamino-5-bromobenzenethiol (CID 143121859) is 2,3-diamino-5-bromobenzenethiol.
What is the SMILES notation for 2,3-diamino-5-bromobenzenethiol?
The canonical SMILES for 2,3-diamino-5-bromobenzenethiol is Nc1cc(Br)cc(S)c1N.
What is the InChIKey of 2,3-diamino-5-bromobenzenethiol?
The InChIKey is UGHXODIKQSDDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2S/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H,8-9H2.
What are the key properties of 2,3-diamino-5-bromobenzenethiol?
2,3-diamino-5-bromobenzenethiol has a molecular weight of 219.11 g/mol, XLogP of 1.90, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-5-bromobenzenethiol is sourced from PubChem (CID 143121859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).