2-amino-5-(3-amino-3-methylbutyl)benzenethiol

C11H18N2S — CID 116994200

IUPAC2-amino-5-(3-amino-3-methylbutyl)benzenethiol
SMILESCC(C)(N)CCc1ccc(N)c(S)c1
InChIInChI=1S/C11H18N2S/c1-11(2,13)6-5-8-3-4-9(12)10(14)7-8/h3-4,7,14H,5-6,12-13H2,1-2H3
InChIKeyCCWKKQHQPZTGJU-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.23
Rot. Bonds3

About 2-amino-5-(3-amino-3-methylbutyl)benzenethiol

2-amino-5-(3-amino-3-methylbutyl)benzenethiol (PubChem CID 116994200) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 2-amino-5-(3-amino-3-methylbutyl)benzenethiol.

Molecular Properties

Compound Name2-amino-5-(3-amino-3-methylbutyl)benzenethiol
PubChem CID116994200
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name2-amino-5-(3-amino-3-methylbutyl)benzenethiol
SMILESCC(C)(N)CCc1ccc(N)c(S)c1
InChIInChI=1S/C11H18N2S/c1-11(2,13)6-5-8-3-4-9(12)10(14)7-8/h3-4,7,14H,5-6,12-13H2,1-2H3
InChIKeyCCWKKQHQPZTGJU-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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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Related Compounds

2-amino-5-(2-chloroethyl)benzenethiol
CID 116994226
2-amino-5-(3-bromopropyl)benzenethiol
CID 118818267
4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
2-amino-5-hexylbenzenethiol;zinc
CID 67602653
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
4-(3-tert-butyl-4-fluorophenyl)-2-methylbutan-2-amine
CID 90210068
4-(6-methoxynaphthalen-2-yl)-2-methylbutan-2-amine
CID 116924817
3-(3-amino-3-methylbutyl)phenol
CID 19863682
2-amino-5-(4-amino-2-methylbutan-2-yl)benzenethiol
CID 116994198
4-(4-ethoxy-3-methylphenyl)-2-methylbutan-2-amine
CID 96659154
2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol
CID 116998399
2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol
CID 116998435

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-amino-3-methylbutyl)benzenethiol?
The IUPAC name of 2-amino-5-(3-amino-3-methylbutyl)benzenethiol (CID 116994200) is 2-amino-5-(3-amino-3-methylbutyl)benzenethiol.
What is the SMILES notation for 2-amino-5-(3-amino-3-methylbutyl)benzenethiol?
The canonical SMILES for 2-amino-5-(3-amino-3-methylbutyl)benzenethiol is CC(C)(N)CCc1ccc(N)c(S)c1.
What is the InChIKey of 2-amino-5-(3-amino-3-methylbutyl)benzenethiol?
The InChIKey is CCWKKQHQPZTGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-11(2,13)6-5-8-3-4-9(12)10(14)7-8/h3-4,7,14H,5-6,12-13H2,1-2H3.
What are the key properties of 2-amino-5-(3-amino-3-methylbutyl)benzenethiol?
2-amino-5-(3-amino-3-methylbutyl)benzenethiol has a molecular weight of 210.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-amino-3-methylbutyl)benzenethiol is sourced from PubChem (CID 116994200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).