1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol

C12H19NS — CID 130348543

IUPAC1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol
SMILESC=CC(S)NCCC1=CCC(C)C=C1
InChIInChI=1S/C12H19NS/c1-3-12(14)13-9-8-11-6-4-10(2)5-7-11/h3-4,6-7,10,12-14H,1,5,8-9H2,2H3
InChIKeyOMKOOFTXDPPUTB-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.93
Rot. Bonds5

About 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol

1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol (PubChem CID 130348543) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol
PubChem CID130348543
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol
SMILESC=CC(S)NCCC1=CCC(C)C=C1
InChIInChI=1S/C12H19NS/c1-3-12(14)13-9-8-11-6-4-10(2)5-7-11/h3-4,6-7,10,12-14H,1,5,8-9H2,2H3
InChIKeyOMKOOFTXDPPUTB-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol 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 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol?
The IUPAC name of 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol (CID 130348543) is 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol.
What is the SMILES notation for 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol?
The canonical SMILES for 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol is C=CC(S)NCCC1=CCC(C)C=C1.
What is the InChIKey of 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol?
The InChIKey is OMKOOFTXDPPUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-12(14)13-9-8-11-6-4-10(2)5-7-11/h3-4,6-7,10,12-14H,1,5,8-9H2,2H3.
What are the key properties of 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol?
1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol has a molecular weight of 209.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol is sourced from PubChem (CID 130348543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).