N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide

C22H20N2OS — CID 1287902

IUPACN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c(C)c1
InChIInChI=1S/C22H20N2OS/c1-13-6-10-17(14(2)12-13)21(25)24-22(26)23-19-11-9-16-8-7-15-4-3-5-18(19)20(15)16/h3-6,9-12H,7-8H2,1-2H3,(H2,23,24,25,26)
InChIKeyGNTPQEHUROGOPT-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.68
Rot. Bonds2

About N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide

N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide (PubChem CID 1287902) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide
PubChem CID1287902
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC NameN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c(C)c1
InChIInChI=1S/C22H20N2OS/c1-13-6-10-17(14(2)12-13)21(25)24-22(26)23-19-11-9-16-8-7-15-4-3-5-18(19)20(15)16/h3-6,9-12H,7-8H2,1-2H3,(H2,23,24,25,26)
InChIKeyGNTPQEHUROGOPT-UHFFFAOYSA-N
XLogP4.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide
CID 1343934
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide
CID 17099764
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 4063907
N-[(2,4-dimethoxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 961018
1,2-dihydroacenaphthylen-5-ylthiourea
CID 851719
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 1395879
N-(4-methoxy-2-methylphenyl)-1,2-dihydroacenaphthylene-5-carboxamide
CID 91962579
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
2,4-dimethyl-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 961000
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide (CID 1287902) is N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c(C)c1.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide?
The InChIKey is GNTPQEHUROGOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-13-6-10-17(14(2)12-13)21(25)24-22(26)23-19-11-9-16-8-7-15-4-3-5-18(19)20(15)16/h3-6,9-12H,7-8H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide?
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide has a molecular weight of 360.48 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide is sourced from PubChem (CID 1287902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).