N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide

C19H31N3O3S2 — CID 4954088

IUPACN-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChIInChI=1S/C19H31N3O3S2/c1-4-7-8-9-18(23)21-19(26)20-16-10-12-17(13-11-16)27(24,25)22(14-5-2)15-6-3/h10-13H,4-9,14-15H2,1-3H3,(H2,20,21,23,26)
InChIKeyTYVAJKQQVWKVKI-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.89
Rot. Bonds11

About N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide

N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide (PubChem CID 4954088) has the molecular formula C19H31N3O3S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
PubChem CID4954088
Molecular FormulaC19H31N3O3S2
Molecular Weight413.61 g/mol
Exact Mass413.18
IUPAC NameN-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChIInChI=1S/C19H31N3O3S2/c1-4-7-8-9-18(23)21-19(26)20-16-10-12-17(13-11-16)27(24,25)22(14-5-2)15-6-3/h10-13H,4-9,14-15H2,1-3H3,(H2,20,21,23,26)
InChIKeyTYVAJKQQVWKVKI-UHFFFAOYSA-N
XLogP3.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[4-(dipropylsulfamoyl)phenyl]decanediamide
CID 17080128
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958946
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide
CID 54789393
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]pentanamide
CID 2224207
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide (CID 4954088) is N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(CCC)CCC)cc1.
What is the InChIKey of N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide?
The InChIKey is TYVAJKQQVWKVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S2/c1-4-7-8-9-18(23)21-19(26)20-16-10-12-17(13-11-16)27(24,25)22(14-5-2)15-6-3/h10-13H,4-9,14-15H2,1-3H3,(H2,20,21,23,26).
What are the key properties of N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide?
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide has a molecular weight of 413.61 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide is sourced from PubChem (CID 4954088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).