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'}

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Related Compounds

4-[(Z)-3-methylbut-1-enyl]-5-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridine
CID 68303204
1-methyl-N-(2-methylsulfanylethyl)cyclohexa-2,4-dien-1-amine
CID 68440692
4-[2-(4-Methylcyclohexa-1,5-dien-1-yl)ethenyl]-1,2,3,6-tetrahydropyridine
CID 71090950
N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine
CID 88993570
(2Z,4E)-N'-[[(1S)-4-ethylcyclohexa-2,4-dien-1-yl]methyl]hexa-2,4-diene-1,6-diamine
CID 88993603
N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
CID 89049604
5-[(Z)-2-methylsulfanylethenyl]-1,2,3,6-tetrahydropyridine
CID 89293783
(Z)-2-amino-2-[4-(ethylamino)cyclohexa-2,4-dien-1-yl]ethenethiol
CID 89425991
(Z)-2-(5-methyl-1,2,3,6-tetrahydropyridin-4-yl)prop-1-ene-1-thiol
CID 90308460
[4-(3-Methyl-1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]methanamine
CID 118548996
2-ethylidene-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pent-3-en-1-amine
CID 123441204
N-[[4-(aminomethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl]-2-methylpropan-1-amine
CID 123675446

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).