2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide

C24H30N2OS — CID 176689435

IUPAC2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide
SMILESC=C(/C(=C(/C)C(NC)SC(C)C(N)=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H30N2OS/c1-15-7-11-20(12-8-15)17(3)22(21-13-9-16(2)10-14-21)18(4)24(26-6)28-19(5)23(25)27/h7-14,19,24,26H,3H2,1-2,4-6H3,(H2,25,27)/b22-18+
InChIKeyQHSLWTZOSGSWCD-RELWKKBWSA-N
MW394.58 g/mol
LogP4.94
Rot. Bonds8

About 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide

2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide (PubChem CID 176689435) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide
PubChem CID176689435
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide
SMILESC=C(/C(=C(/C)C(NC)SC(C)C(N)=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H30N2OS/c1-15-7-11-20(12-8-15)17(3)22(21-13-9-16(2)10-14-21)18(4)24(26-6)28-19(5)23(25)27/h7-14,19,24,26H,3H2,1-2,4-6H3,(H2,25,27)/b22-18+
InChIKeyQHSLWTZOSGSWCD-RELWKKBWSA-N
XLogP4.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one
CID 169105878
N-methoxy-2-(4-methylphenyl)prop-2-enamide
CID 166438497
2-(4-methylphenyl)prop-2-enoyl fluoride
CID 175147814
N-methyl-2-[4-[3-(methylamino)-3-oxoprop-1-en-2-yl]phenyl]prop-2-enamide
CID 70360767
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
N-(1-aminoethyl)-4-methylbenzamide;hydrochloride
CID 18770702
3-methyl-2-(4-methylanilino)but-3-enamide
CID 114784358
4-methyl-2-(methylamino)-1-(4-methylphenyl)pentan-1-one;hydrochloride
CID 171323405
(8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one
CID 169105953
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide?
The IUPAC name of 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide (CID 176689435) is 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide.
What is the SMILES notation for 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide?
The canonical SMILES for 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide is C=C(/C(=C(/C)C(NC)SC(C)C(N)=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide?
The InChIKey is QHSLWTZOSGSWCD-RELWKKBWSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-15-7-11-20(12-8-15)17(3)22(21-13-9-16(2)10-14-21)18(4)24(26-6)28-19(5)23(25)27/h7-14,19,24,26H,3H2,1-2,4-6H3,(H2,25,27)/b22-18+.
What are the key properties of 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide?
2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide has a molecular weight of 394.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-methyl-1-(methylamino)-3,4-bis(4-methylphenyl)penta-2,4-dienyl]sulfanylpropanamide is sourced from PubChem (CID 176689435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).