N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide

C23H25N5O3S2 — CID 17177641

IUPACN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)cc2)n1
InChIInChI=1S/C23H25N5O3S2/c1-14(2)17-5-7-18(8-6-17)21(29)27-23(32)26-19-9-11-20(12-10-19)33(30,31)28-22-24-15(3)13-16(4)25-22/h5-14H,1-4H3,(H,24,25,28)(H2,26,27,29,32)
InChIKeyCGZUSCQODWWPKH-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.14
Rot. Bonds6

About N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17177641) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17177641
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)cc2)n1
InChIInChI=1S/C23H25N5O3S2/c1-14(2)17-5-7-18(8-6-17)21(29)27-23(32)26-19-9-11-20(12-10-19)33(30,31)28-22-24-15(3)13-16(4)25-22/h5-14H,1-4H3,(H,24,25,28)(H2,26,27,29,32)
InChIKeyCGZUSCQODWWPKH-UHFFFAOYSA-N
XLogP4.14
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.14
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-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660
3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 89096264
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140558
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54783087
CID 89096301
CID 89096301
5-bromo-2-chloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 43914471
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-propan-2-ylbenzamide
CID 1010612
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide
CID 89096482

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 17177641) is N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)cc2)n1.
What is the InChIKey of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is CGZUSCQODWWPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-14(2)17-5-7-18(8-6-17)21(29)27-23(32)26-19-9-11-20(12-10-19)33(30,31)28-22-24-15(3)13-16(4)25-22/h5-14H,1-4H3,(H,24,25,28)(H2,26,27,29,32).
What are the key properties of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 483.62 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17177641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).