3-[methyl(prop-2-enyl)amino]propane-1-thiol

C7H15NS — CID 22567713

IUPAC3-[methyl(prop-2-enyl)amino]propane-1-thiol
SMILESC=CCN(C)CCCS
InChIInChI=1S/C7H15NS/c1-3-5-8(2)6-4-7-9/h3,9H,1,4-7H2,2H3
InChIKeyKNBSBIUTCURZNP-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.42
Rot. Bonds5

About 3-[methyl(prop-2-enyl)amino]propane-1-thiol

3-[methyl(prop-2-enyl)amino]propane-1-thiol (PubChem CID 22567713) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 3-[methyl(prop-2-enyl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[methyl(prop-2-enyl)amino]propane-1-thiol
PubChem CID22567713
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name3-[methyl(prop-2-enyl)amino]propane-1-thiol
SMILESC=CCN(C)CCCS
InChIInChI=1S/C7H15NS/c1-3-5-8(2)6-4-7-9/h3,9H,1,4-7H2,2H3
InChIKeyKNBSBIUTCURZNP-UHFFFAOYSA-N
XLogP1.42
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(prop-2-enyl)amino]propane-1-thiol?
The IUPAC name of 3-[methyl(prop-2-enyl)amino]propane-1-thiol (CID 22567713) is 3-[methyl(prop-2-enyl)amino]propane-1-thiol.
What is the SMILES notation for 3-[methyl(prop-2-enyl)amino]propane-1-thiol?
The canonical SMILES for 3-[methyl(prop-2-enyl)amino]propane-1-thiol is C=CCN(C)CCCS.
What is the InChIKey of 3-[methyl(prop-2-enyl)amino]propane-1-thiol?
The InChIKey is KNBSBIUTCURZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-3-5-8(2)6-4-7-9/h3,9H,1,4-7H2,2H3.
What are the key properties of 3-[methyl(prop-2-enyl)amino]propane-1-thiol?
3-[methyl(prop-2-enyl)amino]propane-1-thiol has a molecular weight of 145.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(prop-2-enyl)amino]propane-1-thiol is sourced from PubChem (CID 22567713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).