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

C21H17ClN2O2S — CID 1209279

IUPACN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-14-2-4-15(5-3-14)20(25)24-21(27)23-17-8-12-19(13-9-17)26-18-10-6-16(22)7-11-18/h2-13H,1H3,(H2,23,24,25,27)
InChIKeyBHGSFJQQJLHDSU-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.57
Rot. Bonds4

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

N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 1209279) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID1209279
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC NameN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-14-2-4-15(5-3-14)20(25)24-21(27)23-17-8-12-19(13-9-17)26-18-10-6-16(22)7-11-18/h2-13H,1H3,(H2,23,24,25,27)
InChIKeyBHGSFJQQJLHDSU-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)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
CID 141254821
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114278

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide (CID 1209279) is N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is BHGSFJQQJLHDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-14-2-4-15(5-3-14)20(25)24-21(27)23-17-8-12-19(13-9-17)26-18-10-6-16(22)7-11-18/h2-13H,1H3,(H2,23,24,25,27).
What are the key properties of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide?
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-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]-4-methylbenzamide is sourced from PubChem (CID 1209279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).