3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol

C12H19NS — CID 130271394

IUPAC3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol
SMILESCC(C)c1ccc(CCCS)cc1N
InChIInChI=1S/C12H19NS/c1-9(2)11-6-5-10(4-3-7-14)8-12(11)13/h5-6,8-9,14H,3-4,7,13H2,1-2H3
InChIKeyPYXCXTDMBMGJEP-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.25
Rot. Bonds4

About 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol

3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol (PubChem CID 130271394) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol
PubChem CID130271394
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol
SMILESCC(C)c1ccc(CCCS)cc1N
InChIInChI=1S/C12H19NS/c1-9(2)11-6-5-10(4-3-7-14)8-12(11)13/h5-6,8-9,14H,3-4,7,13H2,1-2H3
InChIKeyPYXCXTDMBMGJEP-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol?
The IUPAC name of 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol (CID 130271394) is 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol.
What is the SMILES notation for 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol?
The canonical SMILES for 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol is CC(C)c1ccc(CCCS)cc1N.
What is the InChIKey of 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol?
The InChIKey is PYXCXTDMBMGJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9(2)11-6-5-10(4-3-7-14)8-12(11)13/h5-6,8-9,14H,3-4,7,13H2,1-2H3.
What are the key properties of 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol?
3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol has a molecular weight of 209.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol is sourced from PubChem (CID 130271394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).