3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

C16H17N3O5S2 — CID 3384811

IUPAC3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C16H17N3O5S2/c1-23-13-8-3-10(9-14(13)24-2)15(20)19-16(25)18-11-4-6-12(7-5-11)26(17,21)22/h3-9H,1-2H3,(H2,17,21,22)(H2,18,19,20,25)
InChIKeyUYYPNTDSBHVDLW-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.48
Rot. Bonds5

About 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 3384811) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID3384811
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C16H17N3O5S2/c1-23-13-8-3-10(9-14(13)24-2)15(20)19-16(25)18-11-4-6-12(7-5-11)26(17,21)22/h3-9H,1-2H3,(H2,17,21,22)(H2,18,19,20,25)
InChIKeyUYYPNTDSBHVDLW-UHFFFAOYSA-N
XLogP1.48
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
4-(difluoromethoxy)-3-methoxy-N-(4-sulfamoylphenyl)benzamide
CID 9314405
4-chloro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4627354
4-propoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4938795
4-ethyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17100484
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
CID 28688479
3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 1255847
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (CID 3384811) is 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is UYYPNTDSBHVDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-23-13-8-3-10(9-14(13)24-2)15(20)19-16(25)18-11-4-6-12(7-5-11)26(17,21)22/h3-9H,1-2H3,(H2,17,21,22)(H2,18,19,20,25).
What are the key properties of 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 395.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3384811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).