N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide

C17H21N5O4S2 — CID 54783055

IUPACN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)ncn1
InChIInChI=1S/C17H21N5O4S2/c1-17(2,3)15(23)21-16(27)20-11-5-7-12(8-6-11)28(24,25)22-13-9-14(26-4)19-10-18-13/h5-10H,1-4H3,(H,18,19,22)(H2,20,21,23,27)
InChIKeyWRLJPJVUIRRSFI-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.15
Rot. Bonds5

About N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide

N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 54783055) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID54783055
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC NameN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)ncn1
InChIInChI=1S/C17H21N5O4S2/c1-17(2,3)15(23)21-16(27)20-11-5-7-12(8-6-11)28(24,25)22-13-9-14(26-4)19-10-18-13/h5-10H,1-4H3,(H,18,19,22)(H2,20,21,23,27)
InChIKeyWRLJPJVUIRRSFI-UHFFFAOYSA-N
XLogP2.15
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 54783345
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25047127
3-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25046587
4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 54783344
(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 54783037
4-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 3917847
3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 90479890
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 54783300
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 54782946
1-(3-chlorophenyl)-3-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 54782827

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide (CID 54783055) is N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)ncn1.
What is the InChIKey of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is WRLJPJVUIRRSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-17(2,3)15(23)21-16(27)20-11-5-7-12(8-6-11)28(24,25)22-13-9-14(26-4)19-10-18-13/h5-10H,1-4H3,(H,18,19,22)(H2,20,21,23,27).
What are the key properties of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide?
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 423.52 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 54783055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).