3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide

C17H17ClN2O4S — CID 1139291

IUPAC3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C17H17ClN2O4S/c1-22-13-6-4-10(8-12(13)18)16(21)20-17(25)19-11-5-7-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H2,19,20,21,25)
InChIKeyOKBBEYWDMZEYPS-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.49
Rot. Bonds5

About 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide

3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 1139291) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID1139291
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C17H17ClN2O4S/c1-22-13-6-4-10(8-12(13)18)16(21)20-17(25)19-11-5-7-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H2,19,20,21,25)
InChIKeyOKBBEYWDMZEYPS-UHFFFAOYSA-N
XLogP3.49
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide
CID 2896353
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
CID 2278731
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
CID 91310284
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide (CID 1139291) is 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(OC)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is OKBBEYWDMZEYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-22-13-6-4-10(8-12(13)18)16(21)20-17(25)19-11-5-7-14(23-2)15(9-11)24-3/h4-9H,1-3H3,(H2,19,20,21,25).
What are the key properties of 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide?
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 380.85 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1139291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).