N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide

C21H17ClN2O2S — CID 1048203

IUPACN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-14-4-2-3-5-19(14)20(25)24-21(27)23-16-8-12-18(13-9-16)26-17-10-6-15(22)7-11-17/h2-13H,1H3,(H2,23,24,25,27)
InChIKeyKTIPQBFSRMIJBI-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.57
Rot. Bonds4

About N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide

N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 1048203) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide
PubChem CID1048203
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC NameN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-14-4-2-3-5-19(14)20(25)24-21(27)23-16-8-12-18(13-9-16)26-17-10-6-15(22)7-11-17/h2-13H,1H3,(H2,23,24,25,27)
InChIKeyKTIPQBFSRMIJBI-UHFFFAOYSA-N
XLogP5.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.57
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

N-(4-(4-Chlorophenoxy)-anilinomethyl)-phthalimide
CID 308393
N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 1348809
2-chloro-N-[3-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 1048281
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
2-chloro-N-[3-({[(3-isopropoxybenzoyl)amino]carbonothioyl}amino)phenyl]benzamide
CID 1338530
2-chloro-N-[3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]benzamide
CID 1346520
2-chloro-N-[3-[(3-propoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 1718307
N-[4-(4-chlorophenoxy)phenyl]-3-methoxybenzamide
CID 3638340
1-(3-Chloro-4-(4-chlorophenoxy)phenyl)-3-(2-chlorobenzoyl)urea
CID 44561285
N-[4-(4-chlorophenoxy)phenyl]-3,5-diiodobenzamide
CID 90645531
N-[(4-ethoxyphenyl)carbamothioyl]-2-phenylacetamide
CID 881429
3-chloro-N-((2-oxo-2H-chromen-6-yl)carbamothioyl)benzamide
CID 2002186

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide (CID 1048203) is N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is KTIPQBFSRMIJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-14-4-2-3-5-19(14)20(25)24-21(27)23-16-8-12-18(13-9-16)26-17-10-6-15(22)7-11-17/h2-13H,1H3,(H2,23,24,25,27).
What are the key properties of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide?
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 396.90 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 1048203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).