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

C27H41N5O3S2 — CID 54792208

IUPACN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C27H41N5O3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(33)31-27(36)30-23-16-18-24(19-17-23)37(34,35)32-26-28-21(2)20-22(3)29-26/h16-20H,4-15H2,1-3H3,(H,28,29,32)(H2,30,31,33,36)
InChIKeyMIVYMVWUHGKVHI-UHFFFAOYSA-N
MW547.79 g/mol
LogP6.41
Rot. Bonds16

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

N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide (PubChem CID 54792208) has the molecular formula C27H41N5O3S2 and a molecular weight of 547.79 g/mol. Its IUPAC name is N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
PubChem CID54792208
Molecular FormulaC27H41N5O3S2
Molecular Weight547.79 g/mol
Exact Mass547.27
IUPAC NameN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C27H41N5O3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(33)31-27(36)30-23-16-18-24(19-17-23)37(34,35)32-26-28-21(2)20-22(3)29-26/h16-20H,4-15H2,1-3H3,(H,28,29,32)(H2,30,31,33,36)
InChIKeyMIVYMVWUHGKVHI-UHFFFAOYSA-N
XLogP6.41
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.79
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958972
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide
CID 54789393
3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide
CID 4934343
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 54783345
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
CID 2813400
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
CID 4954088
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide?
The IUPAC name of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide (CID 54792208) is N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide?
The canonical SMILES for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide?
The InChIKey is MIVYMVWUHGKVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(33)31-27(36)30-23-16-18-24(19-17-23)37(34,35)32-26-28-21(2)20-22(3)29-26/h16-20H,4-15H2,1-3H3,(H,28,29,32)(H2,30,31,33,36).
What are the key properties of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide?
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide has a molecular weight of 547.79 g/mol, XLogP of 6.41, 16 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]tetradecanamide is sourced from PubChem (CID 54792208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).