N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide

C24H23ClN2O2S — CID 19072963

IUPACN-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1Oc1c(C)cc(NC(=S)NC(=O)c2ccccc2C)c(C)c1Cl
InChIInChI=1S/C24H23ClN2O2S/c1-14-9-5-7-11-18(14)23(28)27-24(30)26-19-13-16(3)22(21(25)17(19)4)29-20-12-8-6-10-15(20)2/h5-13H,1-4H3,(H2,26,27,28,30)
InChIKeyFLJVOOJIMHJKRE-UHFFFAOYSA-N
MW438.98 g/mol
LogP6.49
Rot. Bonds4

About N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide

N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 19072963) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide
PubChem CID19072963
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC NameN-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1Oc1c(C)cc(NC(=S)NC(=O)c2ccccc2C)c(C)c1Cl
InChIInChI=1S/C24H23ClN2O2S/c1-14-9-5-7-11-18(14)23(28)27-24(30)26-19-13-16(3)22(21(25)17(19)4)29-20-12-8-6-10-15(20)2/h5-13H,1-4H3,(H2,26,27,28,30)
InChIKeyFLJVOOJIMHJKRE-UHFFFAOYSA-N
XLogP6.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide
CID 23311666
2-chloro-N-[[3-chloro-4-(2,4-dimethylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14626055
N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
CID 19072855
N-[[3-chloro-4-(4-chloro-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-methoxybenzamide
CID 19072789
2-chloro-N-[[3-chloro-4-(4-cyano-2-methylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14820748
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 4941786
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
CID 924543

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide (CID 19072963) is N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1Oc1c(C)cc(NC(=S)NC(=O)c2ccccc2C)c(C)c1Cl.
What is the InChIKey of N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is FLJVOOJIMHJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-14-9-5-7-11-18(14)23(28)27-24(30)26-19-13-16(3)22(21(25)17(19)4)29-20-12-8-6-10-15(20)2/h5-13H,1-4H3,(H2,26,27,28,30).
What are the key properties of N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide?
N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 438.98 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 19072963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).