1-imino-2-methylpropane-2-thiol

C4H9NS — CID 89088380

IUPAC1-imino-2-methylpropane-2-thiol
SMILES[H]/N=C/C(C)(C)S
InChIInChI=1S/C4H9NS/c1-4(2,6)3-5/h3,5-6H,1-2H3/b5-3+
InChIKeyMINKAMVCPCBVOI-HWKANZROSA-N
MW103.19 g/mol
LogP1.34
Rot. Bonds1

About 1-imino-2-methylpropane-2-thiol

1-imino-2-methylpropane-2-thiol (PubChem CID 89088380) has the molecular formula C4H9NS and a molecular weight of 103.19 g/mol. Its IUPAC name is 1-imino-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-imino-2-methylpropane-2-thiol
PubChem CID89088380
Molecular FormulaC4H9NS
Molecular Weight103.19 g/mol
Exact Mass103.05
IUPAC Name1-imino-2-methylpropane-2-thiol
SMILES[H]/N=C/C(C)(C)S
InChIInChI=1S/C4H9NS/c1-4(2,6)3-5/h3,5-6H,1-2H3/b5-3+
InChIKeyMINKAMVCPCBVOI-HWKANZROSA-N
XLogP1.34
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.19
LogP ≤ 51.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-imino-2-methylpropane-2-thiol?
The IUPAC name of 1-imino-2-methylpropane-2-thiol (CID 89088380) is 1-imino-2-methylpropane-2-thiol.
What is the SMILES notation for 1-imino-2-methylpropane-2-thiol?
The canonical SMILES for 1-imino-2-methylpropane-2-thiol is [H]/N=C/C(C)(C)S.
What is the InChIKey of 1-imino-2-methylpropane-2-thiol?
The InChIKey is MINKAMVCPCBVOI-HWKANZROSA-N. The full InChI is InChI=1S/C4H9NS/c1-4(2,6)3-5/h3,5-6H,1-2H3/b5-3+.
What are the key properties of 1-imino-2-methylpropane-2-thiol?
1-imino-2-methylpropane-2-thiol has a molecular weight of 103.19 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-2-methylpropane-2-thiol is sourced from PubChem (CID 89088380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).