N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C27H37N3O3S2 — CID 54782597

IUPACN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H37N3O3S2/c1-19(2)18-21-10-12-22(13-11-21)20(3)26(31)29-27(34)28-23-14-16-25(17-15-23)35(32,33)30(4)24-8-6-5-7-9-24/h10-17,19-20,24H,5-9,18H2,1-4H3,(H2,28,29,31,34)
InChIKeyFOODLLPSXGINQH-UHFFFAOYSA-N
MW515.75 g/mol
LogP5.45
Rot. Bonds8

About N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54782597) has the molecular formula C27H37N3O3S2 and a molecular weight of 515.75 g/mol. Its IUPAC name is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID54782597
Molecular FormulaC27H37N3O3S2
Molecular Weight515.75 g/mol
Exact Mass515.23
IUPAC NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H37N3O3S2/c1-19(2)18-21-10-12-22(13-11-21)20(3)26(31)29-27(34)28-23-14-16-25(17-15-23)35(32,33)30(4)24-8-6-5-7-9-24/h10-17,19-20,24H,5-9,18H2,1-4H3,(H2,28,29,31,34)
InChIKeyFOODLLPSXGINQH-UHFFFAOYSA-N
XLogP5.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 112820136
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782501
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958946
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 4924314
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782777
2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 54782377
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2,2-diphenylacetamide
CID 4777920
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-(methoxymethyl)benzamide
CID 46806930
3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940489
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]cyclopropanecarboxamide
CID 4924186

Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54782597) is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is CC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1.
What is the InChIKey of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is FOODLLPSXGINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S2/c1-19(2)18-21-10-12-22(13-11-21)20(3)26(31)29-27(34)28-23-14-16-25(17-15-23)35(32,33)30(4)24-8-6-5-7-9-24/h10-17,19-20,24H,5-9,18H2,1-4H3,(H2,28,29,31,34).
What are the key properties of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 515.75 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54782597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).