3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide

C22H29N5O3S2 — CID 4934343

IUPAC3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)n1
InChIInChI=1S/C22H29N5O3S2/c1-15-14-16(2)24-21(23-15)27-32(29,30)19-11-9-18(10-12-19)25-22(31)26-20(28)13-8-17-6-4-3-5-7-17/h9-12,14,17H,3-8,13H2,1-2H3,(H,23,24,27)(H2,25,26,28,31)
InChIKeyWTUTXBYYOZFEJL-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.07
Rot. Bonds7

About 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide

3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide (PubChem CID 4934343) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide
PubChem CID4934343
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)n1
InChIInChI=1S/C22H29N5O3S2/c1-15-14-16(2)24-21(23-15)27-32(29,30)19-11-9-18(10-12-19)25-22(31)26-20(28)13-8-17-6-4-3-5-7-17/h9-12,14,17H,3-8,13H2,1-2H3,(H,23,24,27)(H2,25,26,28,31)
InChIKeyWTUTXBYYOZFEJL-UHFFFAOYSA-N
XLogP4.07
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.07
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-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
CID 54792208
2-cyclopentyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 2428955
3-cyclopentyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 1224874
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4934365
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 4199590
2-(2,4-dibromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3315210
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 4934530

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide (CID 4934343) is 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)n1.
What is the InChIKey of 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide?
The InChIKey is WTUTXBYYOZFEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-15-14-16(2)24-21(23-15)27-32(29,30)19-11-9-18(10-12-19)25-22(31)26-20(28)13-8-17-6-4-3-5-7-17/h9-12,14,17H,3-8,13H2,1-2H3,(H,23,24,27)(H2,25,26,28,31).
What are the key properties of 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide?
3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide has a molecular weight of 475.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 4934343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).