N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C20H22N2OS — CID 4936312

IUPACN-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=S)NC(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C20H22N2OS/c1-4-17-7-5-6-15(3)19(17)22-20(24)21-18(23)13-12-16-10-8-14(2)9-11-16/h5-13H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyNGOAOZKBHUIFKW-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.39
Rot. Bonds4

About N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 4936312) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID4936312
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=S)NC(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C20H22N2OS/c1-4-17-7-5-6-15(3)19(17)22-20(24)21-18(23)13-12-16-10-8-14(2)9-11-16/h5-13H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyNGOAOZKBHUIFKW-UHFFFAOYSA-N
XLogP4.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-6-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 3643097
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide
CID 6234252
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 8015224
(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260
3-(3,4-dichlorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 3605032
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 8761389
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3263463
(E)-3-(3-amino-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 39419234
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 54787180
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
CID 26161868

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 4936312) is N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is CCc1cccc(C)c1NC(=S)NC(=O)C=Cc1ccc(C)cc1.
What is the InChIKey of N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is NGOAOZKBHUIFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-17-7-5-6-15(3)19(17)22-20(24)21-18(23)13-12-16-10-8-14(2)9-11-16/h5-13H,4H2,1-3H3,(H2,21,22,23,24).
What are the key properties of N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 338.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4936312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).