1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene

C41H52N2S — CID 143441421

IUPAC1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene
SMILESC/N=C/C(S)=C(C)/N=C(/C=C(C)C)c1ccccc1C.C=C(C)C.CCc1ccc(C)cc1.Cc1cccc2ccccc12
InChIInChI=1S/C17H22N2S.C11H10.C9H12.C4H8/c1-12(2)10-16(15-9-7-6-8-13(15)3)19-14(4)17(20)11-18-5;1-9-5-4-7-10-6-2-3-8-11(9)10;1-3-9-6-4-8(2)5-7-9;1-4(2)3/h6-11,20H,1-5H3;2-8H,1H3;4-7H,3H2,1-2H3;1H2,2-3H3/b17-14-,18-11+,19-16-;;;
InChIKeyVNTHMYVCBUSZDJ-WJZPGDLOSA-N
MW604.95 g/mol
LogP11.90
Rot. Bonds5

About 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene

1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene (PubChem CID 143441421) has the molecular formula C41H52N2S and a molecular weight of 604.95 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene.

Molecular Properties

Compound Name1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene
PubChem CID143441421
Molecular FormulaC41H52N2S
Molecular Weight604.95 g/mol
Exact Mass604.39
IUPAC Name1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene
SMILESC/N=C/C(S)=C(C)/N=C(/C=C(C)C)c1ccccc1C.C=C(C)C.CCc1ccc(C)cc1.Cc1cccc2ccccc12
InChIInChI=1S/C17H22N2S.C11H10.C9H12.C4H8/c1-12(2)10-16(15-9-7-6-8-13(15)3)19-14(4)17(20)11-18-5;1-9-5-4-7-10-6-2-3-8-11(9)10;1-3-9-6-4-8(2)5-7-9;1-4(2)3/h6-11,20H,1-5H3;2-8H,1H3;4-7H,3H2,1-2H3;1H2,2-3H3/b17-14-,18-11+,19-16-;;;
InChIKeyVNTHMYVCBUSZDJ-WJZPGDLOSA-N
XLogP11.90
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.95
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene?
The IUPAC name of 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene (CID 143441421) is 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene.
What is the SMILES notation for 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene?
The canonical SMILES for 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene is C/N=C/C(S)=C(C)/N=C(/C=C(C)C)c1ccccc1C.C=C(C)C.CCc1ccc(C)cc1.Cc1cccc2ccccc12.
What is the InChIKey of 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene?
The InChIKey is VNTHMYVCBUSZDJ-WJZPGDLOSA-N. The full InChI is InChI=1S/C17H22N2S.C11H10.C9H12.C4H8/c1-12(2)10-16(15-9-7-6-8-13(15)3)19-14(4)17(20)11-18-5;1-9-5-4-7-10-6-2-3-8-11(9)10;1-3-9-6-4-8(2)5-7-9;1-4(2)3/h6-11,20H,1-5H3;2-8H,1H3;4-7H,3H2,1-2H3;1H2,2-3H3/b17-14-,18-11+,19-16-;;;.
What are the key properties of 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene?
1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene has a molecular weight of 604.95 g/mol, XLogP of 11.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzene;(Z)-1-methylimino-3-[[3-methyl-1-(2-methylphenyl)but-2-enylidene]amino]but-2-ene-2-thiol;1-methylnaphthalene;2-methylprop-1-ene is sourced from PubChem (CID 143441421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).