N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide

C18H20N2OS — CID 815863

IUPACN-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCCc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H20N2OS/c1-4-14-6-9-16(10-7-14)19-18(22)20-17(21)15-8-5-12(2)13(3)11-15/h5-11H,4H2,1-3H3,(H2,19,20,21,22)
InChIKeyBAMLIPFNHPWASY-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.99
Rot. Bonds3

About N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide

N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 815863) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
PubChem CID815863
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC NameN-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCCc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H20N2OS/c1-4-14-6-9-16(10-7-14)19-18(22)20-17(21)15-8-5-12(2)13(3)11-15/h5-11H,4H2,1-3H3,(H2,19,20,21,22)
InChIKeyBAMLIPFNHPWASY-UHFFFAOYSA-N
XLogP3.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.99
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

3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
CID 2279265
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
4-ethyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17100484
4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1317508
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 3371575
N-[(2,4-dimethylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099918
N-[4-(hydroxymethyl)phenyl]-3,4-dimethylbenzamide
CID 64793175
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide (CID 815863) is N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide is CCc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is BAMLIPFNHPWASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-4-14-6-9-16(10-7-14)19-18(22)20-17(21)15-8-5-12(2)13(3)11-15/h5-11H,4H2,1-3H3,(H2,19,20,21,22).
What are the key properties of N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 312.44 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 815863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).