1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine

C18H27NS — CID 105162885

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine
SMILESCCNC(CC1CCSCC1)CC1Cc2ccccc21
InChIInChI=1S/C18H27NS/c1-2-19-17(11-14-7-9-20-10-8-14)13-16-12-15-5-3-4-6-18(15)16/h3-6,14,16-17,19H,2,7-13H2,1H3
InChIKeyDSVOMGJSSZVXCB-UHFFFAOYSA-N
MW289.49 g/mol
LogP4.23
Rot. Bonds6

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine (PubChem CID 105162885) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine
PubChem CID105162885
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine
SMILESCCNC(CC1CCSCC1)CC1Cc2ccccc21
InChIInChI=1S/C18H27NS/c1-2-19-17(11-14-7-9-20-10-8-14)13-16-12-15-5-3-4-6-18(15)16/h3-6,14,16-17,19H,2,7-13H2,1H3
InChIKeyDSVOMGJSSZVXCB-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine with MolForge

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 66418997
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-cyclopropyl-1-ethoxy-N-ethylpropan-2-amine
CID 116723736
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4,6,6-trimethylheptan-2-amine
CID 105003611
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-(furan-2-yl)butan-2-amine
CID 105162710
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-ethoxycyclobutyl)propan-2-yl]hydrazine
CID 103170643
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197333
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-cyclopropylethyl]hydrazine
CID 105202555
1-(1,3-benzothiazol-2-yl)-N-ethyl-3-(thian-4-yl)propan-2-amine
CID 105169791
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine
CID 116761230
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyclopentylethanamine
CID 62633000
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105162753

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine (CID 105162885) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine is CCNC(CC1CCSCC1)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine?
The InChIKey is DSVOMGJSSZVXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-2-19-17(11-14-7-9-20-10-8-14)13-16-12-15-5-3-4-6-18(15)16/h3-6,14,16-17,19H,2,7-13H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine has a molecular weight of 289.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105162885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).