[bis(2-methylpropyl)amino]methanethiol

C9H21NS — CID 23290151

IUPAC[bis(2-methylpropyl)amino]methanethiol
SMILESCC(C)CN(CS)CC(C)C
InChIInChI=1S/C9H21NS/c1-8(2)5-10(7-11)6-9(3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyORAQMVWMPPSUEK-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.49
Rot. Bonds5

About [bis(2-methylpropyl)amino]methanethiol

[bis(2-methylpropyl)amino]methanethiol (PubChem CID 23290151) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is [bis(2-methylpropyl)amino]methanethiol.

Molecular Properties

Compound Name[bis(2-methylpropyl)amino]methanethiol
PubChem CID23290151
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name[bis(2-methylpropyl)amino]methanethiol
SMILESCC(C)CN(CS)CC(C)C
InChIInChI=1S/C9H21NS/c1-8(2)5-10(7-11)6-9(3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyORAQMVWMPPSUEK-UHFFFAOYSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [bis(2-methylpropyl)amino]methanethiol 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 [bis(2-methylpropyl)amino]methanethiol?
The IUPAC name of [bis(2-methylpropyl)amino]methanethiol (CID 23290151) is [bis(2-methylpropyl)amino]methanethiol.
What is the SMILES notation for [bis(2-methylpropyl)amino]methanethiol?
The canonical SMILES for [bis(2-methylpropyl)amino]methanethiol is CC(C)CN(CS)CC(C)C.
What is the InChIKey of [bis(2-methylpropyl)amino]methanethiol?
The InChIKey is ORAQMVWMPPSUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-8(2)5-10(7-11)6-9(3)4/h8-9,11H,5-7H2,1-4H3.
What are the key properties of [bis(2-methylpropyl)amino]methanethiol?
[bis(2-methylpropyl)amino]methanethiol has a molecular weight of 175.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-methylpropyl)amino]methanethiol is sourced from PubChem (CID 23290151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).