N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide

C22H27N3O3S2 — CID 1015506

IUPACN-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCCC3)cc2)cc1C
InChIInChI=1S/C22H27N3O3S2/c1-15-8-9-19(14-16(15)2)25-30(27,28)20-12-10-18(11-13-20)23-22(29)24-21(26)17-6-4-3-5-7-17/h8-14,17,25H,3-7H2,1-2H3,(H2,23,24,26,29)
InChIKeyAJJJQYQFSMMMFL-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.50
Rot. Bonds5

About N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide

N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide (PubChem CID 1015506) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
PubChem CID1015506
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCCC3)cc2)cc1C
InChIInChI=1S/C22H27N3O3S2/c1-15-8-9-19(14-16(15)2)25-30(27,28)20-12-10-18(11-13-20)23-22(29)24-21(26)17-6-4-3-5-7-17/h8-14,17,25H,3-7H2,1-2H3,(H2,23,24,26,29)
InChIKeyAJJJQYQFSMMMFL-UHFFFAOYSA-N
XLogP4.50
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 4067241
2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 4936881
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17161282
N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507766
4-N-(3,4-dimethylphenyl)-1-N-methylbenzene-1,4-disulfonamide
CID 46555814
N-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamothioyl]cyclopentanecarboxamide
CID 3667035
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17171044
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
1-N-cyclopropyl-4-N-(3,4-dimethylphenyl)benzene-1,4-disulfonamide
CID 35506541
N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide
CID 159518613
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide (CID 1015506) is N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCCC3)cc2)cc1C.
What is the InChIKey of N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is AJJJQYQFSMMMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-15-8-9-19(14-16(15)2)25-30(27,28)20-12-10-18(11-13-20)23-22(29)24-21(26)17-6-4-3-5-7-17/h8-14,17,25H,3-7H2,1-2H3,(H2,23,24,26,29).
What are the key properties of N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide?
N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide has a molecular weight of 445.61 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 1015506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).