3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide

C21H15ClN2O3S — CID 2896353

IUPAC3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)oc2ccccc23)cc1Cl
InChIInChI=1S/C21H15ClN2O3S/c1-26-18-9-6-12(10-16(18)22)20(25)24-21(28)23-13-7-8-15-14-4-2-3-5-17(14)27-19(15)11-13/h2-11H,1H3,(H2,23,24,25,28)
InChIKeyOBKMVUWGRUDBGJ-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.37
Rot. Bonds3

About 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide

3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide (PubChem CID 2896353) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide
PubChem CID2896353
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)oc2ccccc23)cc1Cl
InChIInChI=1S/C21H15ClN2O3S/c1-26-18-9-6-12(10-16(18)22)20(25)24-21(28)23-13-7-8-15-14-4-2-3-5-17(14)27-19(15)11-13/h2-11H,1H3,(H2,23,24,25,28)
InChIKeyOBKMVUWGRUDBGJ-UHFFFAOYSA-N
XLogP5.37
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-(dibenzofuran-3-ylcarbamothioyl)-2-methylpropanamide
CID 17099643
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3676209
N-dibenzofuran-3-yl-3,4-diethoxybenzamide
CID 100535304
N-dibenzofuran-3-yl-3,4-dimethylbenzamide
CID 3259661
propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
CID 2278731

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide (CID 2896353) is 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)oc2ccccc23)cc1Cl.
What is the InChIKey of 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide?
The InChIKey is OBKMVUWGRUDBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-26-18-9-6-12(10-16(18)22)20(25)24-21(28)23-13-7-8-15-14-4-2-3-5-17(14)27-19(15)11-13/h2-11H,1H3,(H2,23,24,25,28).
What are the key properties of 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide?
3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide has a molecular weight of 410.88 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide is sourced from PubChem (CID 2896353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).