N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C22H20N2OS — CID 3576339

IUPACN-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)c1C
InChIInChI=1S/C22H20N2OS/c1-15-7-5-12-20(16(15)2)23-22(26)24-21(25)14-13-18-10-6-9-17-8-3-4-11-19(17)18/h3-14H,1-2H3,(H2,23,24,25,26)
InChIKeyUDHTWJVKFBQPAC-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.98
Rot. Bonds3

About N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 3576339) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID3576339
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC NameN-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)c1C
InChIInChI=1S/C22H20N2OS/c1-15-7-5-12-20(16(15)2)23-22(26)24-21(25)14-13-18-10-6-9-17-8-3-4-11-19(17)18/h3-14H,1-2H3,(H2,23,24,25,26)
InChIKeyUDHTWJVKFBQPAC-UHFFFAOYSA-N
XLogP4.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.98
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-fluorophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4927958
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6240063
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 1193097
N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778596
3-naphthalen-1-yl-N-[2-(3-naphthalen-1-ylprop-2-enoylamino)phenyl]prop-2-enamide
CID 4233655
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4937556
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 6234194
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234792

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 3576339) is N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is Cc1cccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is UDHTWJVKFBQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-15-7-5-12-20(16(15)2)23-22(26)24-21(25)14-13-18-10-6-9-17-8-3-4-11-19(17)18/h3-14H,1-2H3,(H2,23,24,25,26).
What are the key properties of N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 360.48 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 3576339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).