2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol

C11H18N2S — CID 116994198

IUPAC2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol
SMILESCC(C)(CCN)c1ccc(N)c(S)c1
InChIInChI=1S/C11H18N2S/c1-11(2,5-6-12)8-3-4-9(13)10(14)7-8/h3-4,7,14H,5-6,12-13H2,1-2H3
InChIKeyACSFBYZQICIVRH-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.18
Rot. Bonds3

About 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol

2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol (PubChem CID 116994198) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol.

Molecular Properties

Compound Name2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol
PubChem CID116994198
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol
SMILESCC(C)(CCN)c1ccc(N)c(S)c1
InChIInChI=1S/C11H18N2S/c1-11(2,5-6-12)8-3-4-9(13)10(14)7-8/h3-4,7,14H,5-6,12-13H2,1-2H3
InChIKeyACSFBYZQICIVRH-UHFFFAOYSA-N
XLogP2.18
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.18
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-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol?
The IUPAC name of 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol (CID 116994198) is 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol.
What is the SMILES notation for 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol?
The canonical SMILES for 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol is CC(C)(CCN)c1ccc(N)c(S)c1.
What is the InChIKey of 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol?
The InChIKey is ACSFBYZQICIVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-11(2,5-6-12)8-3-4-9(13)10(14)7-8/h3-4,7,14H,5-6,12-13H2,1-2H3.
What are the key properties of 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol?
2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol has a molecular weight of 210.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol is sourced from PubChem (CID 116994198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).