N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide

C23H27N3O2S — CID 26161868

IUPACN-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)c1
InChIInChI=1S/C23H27N3O2S/c1-3-4-5-9-21(27)24-19-7-6-8-20(16-19)25-23(29)26-22(28)15-14-18-12-10-17(2)11-13-18/h6-8,10-16H,3-5,9H2,1-2H3,(H,24,27)(H2,25,26,28,29)/b15-14+
InChIKeyYEAHKPJVBZLSGM-CCEZHUSRSA-N
MW409.56 g/mol
LogP5.04
Rot. Bonds8

About N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide

N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide (PubChem CID 26161868) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
PubChem CID26161868
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)c1
InChIInChI=1S/C23H27N3O2S/c1-3-4-5-9-21(27)24-19-7-6-8-20(16-19)25-23(29)26-22(28)15-14-18-12-10-17(2)11-13-18/h6-8,10-16H,3-5,9H2,1-2H3,(H,24,27)(H2,25,26,28,29)/b15-14+
InChIKeyYEAHKPJVBZLSGM-CCEZHUSRSA-N
XLogP5.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]hexanamide
CID 26161245
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
N-[3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]pentanamide
CID 6119425
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17187709
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide
CID 26161849
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide?
The IUPAC name of N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide (CID 26161868) is N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide.
What is the SMILES notation for N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide?
The canonical SMILES for N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide is CCCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)c1.
What is the InChIKey of N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide?
The InChIKey is YEAHKPJVBZLSGM-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-4-5-9-21(27)24-19-7-6-8-20(16-19)25-23(29)26-22(28)15-14-18-12-10-17(2)11-13-18/h6-8,10-16H,3-5,9H2,1-2H3,(H,24,27)(H2,25,26,28,29)/b15-14+.
What are the key properties of N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide?
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide has a molecular weight of 409.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide is sourced from PubChem (CID 26161868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).