N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide

C20H27N5O4S2 — CID 54783345

IUPACN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1
InChIInChI=1S/C20H27N5O4S2/c1-3-4-5-6-7-8-18(26)24-20(30)23-15-9-11-16(12-10-15)31(27,28)25-17-13-19(29-2)22-14-21-17/h9-14H,3-8H2,1-2H3,(H,21,22,25)(H2,23,24,26,30)
InChIKeyWQOSQDLQSDTSMI-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.46
Rot. Bonds11

About N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide

N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide (PubChem CID 54783345) has the molecular formula C20H27N5O4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
PubChem CID54783345
Molecular FormulaC20H27N5O4S2
Molecular Weight465.60 g/mol
Exact Mass465.15
IUPAC NameN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1
InChIInChI=1S/C20H27N5O4S2/c1-3-4-5-6-7-8-18(26)24-20(30)23-15-9-11-16(12-10-15)31(27,28)25-17-13-19(29-2)22-14-21-17/h9-14H,3-8H2,1-2H3,(H,21,22,25)(H2,23,24,26,30)
InChIKeyWQOSQDLQSDTSMI-UHFFFAOYSA-N
XLogP3.46
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 54783344
4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 54783055
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
CID 54792208
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 54783018
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958972
(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 54783037
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 54783300
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25047127
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide
CID 54789393
methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4660134

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The IUPAC name of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide (CID 54783345) is N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide.
What is the SMILES notation for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The canonical SMILES for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1.
What is the InChIKey of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The InChIKey is WQOSQDLQSDTSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S2/c1-3-4-5-6-7-8-18(26)24-20(30)23-15-9-11-16(12-10-15)31(27,28)25-17-13-19(29-2)22-14-21-17/h9-14H,3-8H2,1-2H3,(H,21,22,25)(H2,23,24,26,30).
What are the key properties of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide?
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide has a molecular weight of 465.60 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide is sourced from PubChem (CID 54783345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).