2-methylpropane-2-thiol;propan-2-imine

C7H17NS — CID 164871424

IUPAC2-methylpropane-2-thiol;propan-2-imine
SMILESCC(C)(C)S.[H]N=C(C)C
InChIInChI=1S/C4H10S.C3H7N/c1-4(2,3)5;1-3(2)4/h5H,1-3H3;4H,1-2H3
InChIKeyOIXSGPHNWWLPTR-UHFFFAOYSA-N
MW147.29 g/mol
LogP2.76
Rot. Bonds

About 2-methylpropane-2-thiol;propan-2-imine

2-methylpropane-2-thiol;propan-2-imine (PubChem CID 164871424) has the molecular formula C7H17NS and a molecular weight of 147.29 g/mol. Its IUPAC name is 2-methylpropane-2-thiol;propan-2-imine.

Molecular Properties

Compound Name2-methylpropane-2-thiol;propan-2-imine
PubChem CID164871424
Molecular FormulaC7H17NS
Molecular Weight147.29 g/mol
Exact Mass147.11
IUPAC Name2-methylpropane-2-thiol;propan-2-imine
SMILESCC(C)(C)S.[H]N=C(C)C
InChIInChI=1S/C4H10S.C3H7N/c1-4(2,3)5;1-3(2)4/h5H,1-3H3;4H,1-2H3
InChIKeyOIXSGPHNWWLPTR-UHFFFAOYSA-N
XLogP2.76
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.29
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methylpropane-2-thiol;propan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-2-thiol;propan-2-imine?
The IUPAC name of 2-methylpropane-2-thiol;propan-2-imine (CID 164871424) is 2-methylpropane-2-thiol;propan-2-imine.
What is the SMILES notation for 2-methylpropane-2-thiol;propan-2-imine?
The canonical SMILES for 2-methylpropane-2-thiol;propan-2-imine is CC(C)(C)S.[H]N=C(C)C.
What is the InChIKey of 2-methylpropane-2-thiol;propan-2-imine?
The InChIKey is OIXSGPHNWWLPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10S.C3H7N/c1-4(2,3)5;1-3(2)4/h5H,1-3H3;4H,1-2H3.
What are the key properties of 2-methylpropane-2-thiol;propan-2-imine?
2-methylpropane-2-thiol;propan-2-imine has a molecular weight of 147.29 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-2-thiol;propan-2-imine is sourced from PubChem (CID 164871424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).