3-amino-5,5-dimethylcyclohex-2-ene-1-thione

C8H13NS — CID 4252426

IUPAC3-amino-5,5-dimethylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(N)C1
InChIInChI=1S/C8H13NS/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3
InChIKeyPIVBPWNTHVZUHI-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.02
Rot. Bonds

About 3-amino-5,5-dimethylcyclohex-2-ene-1-thione

3-amino-5,5-dimethylcyclohex-2-ene-1-thione (PubChem CID 4252426) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3-amino-5,5-dimethylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name3-amino-5,5-dimethylcyclohex-2-ene-1-thione
PubChem CID4252426
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3-amino-5,5-dimethylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(N)C1
InChIInChI=1S/C8H13NS/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3
InChIKeyPIVBPWNTHVZUHI-UHFFFAOYSA-N
XLogP2.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,5-dimethylcyclohex-2-ene-1-thione?
The IUPAC name of 3-amino-5,5-dimethylcyclohex-2-ene-1-thione (CID 4252426) is 3-amino-5,5-dimethylcyclohex-2-ene-1-thione.
What is the SMILES notation for 3-amino-5,5-dimethylcyclohex-2-ene-1-thione?
The canonical SMILES for 3-amino-5,5-dimethylcyclohex-2-ene-1-thione is CC1(C)CC(=S)C=C(N)C1.
What is the InChIKey of 3-amino-5,5-dimethylcyclohex-2-ene-1-thione?
The InChIKey is PIVBPWNTHVZUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3.
What are the key properties of 3-amino-5,5-dimethylcyclohex-2-ene-1-thione?
3-amino-5,5-dimethylcyclohex-2-ene-1-thione has a molecular weight of 155.27 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,5-dimethylcyclohex-2-ene-1-thione is sourced from PubChem (CID 4252426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).