N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide

C19H21NOS — CID 87046956

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NCC2Cc3ccccc32)cc1
InChIInChI=1S/C19H21NOS/c1-14-6-8-17(9-7-14)22-11-10-19(21)20-13-16-12-15-4-2-3-5-18(15)16/h2-9,16H,10-13H2,1H3,(H,20,21)
InChIKeyYWFCIUUVVZCZEV-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.93
Rot. Bonds6

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 87046956) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID87046956
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NCC2Cc3ccccc32)cc1
InChIInChI=1S/C19H21NOS/c1-14-6-8-17(9-7-14)22-11-10-19(21)20-13-16-12-15-4-2-3-5-18(15)16/h2-9,16H,10-13H2,1H3,(H,20,21)
InChIKeyYWFCIUUVVZCZEV-UHFFFAOYSA-N
XLogP3.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(4-methylphenyl)acetamide
CID 106151376
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(propan-2-ylamino)propanamide
CID 60852367
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373622
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methyl-5-oxopentanoic acid
CID 55155028
3-(4-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)propanamide
CID 114618833
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2,2-trifluoroacetamide
CID 62726730
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide (CID 87046956) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)NCC2Cc3ccccc32)cc1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is YWFCIUUVVZCZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-14-6-8-17(9-7-14)22-11-10-19(21)20-13-16-12-15-4-2-3-5-18(15)16/h2-9,16H,10-13H2,1H3,(H,20,21).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 311.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 87046956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).