3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde

C12H17NS — CID 143294770

IUPAC3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde
SMILESCNCCC1=CC=CC(C)C=C1C=S
InChIInChI=1S/C12H17NS/c1-10-4-3-5-11(6-7-13-2)12(8-10)9-14/h3-5,8-10,13H,6-7H2,1-2H3
InChIKeyANCLOTKHHXMKLL-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.65
Rot. Bonds4

About 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde

3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde (PubChem CID 143294770) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde.

Molecular Properties

Compound Name3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde
PubChem CID143294770
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde
SMILESCNCCC1=CC=CC(C)C=C1C=S
InChIInChI=1S/C12H17NS/c1-10-4-3-5-11(6-7-13-2)12(8-10)9-14/h3-5,8-10,13H,6-7H2,1-2H3
InChIKeyANCLOTKHHXMKLL-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine
CID 129084258
3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine
CID 142019020
2-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)disulfanyl]-N-methylethanamine
CID 142320709
N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide
CID 143260131
CID 142236750
CID 142236750
3-cyclohepta-1,6-dien-1-yl-N-methylpropan-1-amine
CID 144029385
5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine
CID 144525730
4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine
CID 144525731

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde?
The IUPAC name of 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde (CID 143294770) is 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde.
What is the SMILES notation for 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde?
The canonical SMILES for 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde is CNCCC1=CC=CC(C)C=C1C=S.
What is the InChIKey of 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde?
The InChIKey is ANCLOTKHHXMKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-10-4-3-5-11(6-7-13-2)12(8-10)9-14/h3-5,8-10,13H,6-7H2,1-2H3.
What are the key properties of 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde?
3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde has a molecular weight of 207.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde is sourced from PubChem (CID 143294770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).