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

C24H27N5O5S2 — CID 54783344

IUPACN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1
InChIInChI=1S/C24H27N5O5S2/c1-3-4-5-14-34-19-10-6-17(7-11-19)23(30)28-24(35)27-18-8-12-20(13-9-18)36(31,32)29-21-15-22(33-2)26-16-25-21/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,26,29)(H2,27,28,30,35)
InChIKeyMOPQEWALQOGJTP-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.98
Rot. Bonds11

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

N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide (PubChem CID 54783344) has the molecular formula C24H27N5O5S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
PubChem CID54783344
Molecular FormulaC24H27N5O5S2
Molecular Weight529.64 g/mol
Exact Mass529.15
IUPAC NameN-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1
InChIInChI=1S/C24H27N5O5S2/c1-3-4-5-14-34-19-10-6-17(7-11-19)23(30)28-24(35)27-18-8-12-20(13-9-18)36(31,32)29-21-15-22(33-2)26-16-25-21/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,26,29)(H2,27,28,30,35)
InChIKeyMOPQEWALQOGJTP-UHFFFAOYSA-N
XLogP3.98
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 5165415
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 54783345
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047
3-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25046587
3-bromo-4-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 54782897
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-butoxy-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 4936152
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949021
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 54783300

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide (CID 54783344) is N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1.
What is the InChIKey of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide?
The InChIKey is MOPQEWALQOGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S2/c1-3-4-5-14-34-19-10-6-17(7-11-19)23(30)28-24(35)27-18-8-12-20(13-9-18)36(31,32)29-21-15-22(33-2)26-16-25-21/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,26,29)(H2,27,28,30,35).
What are the key properties of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide?
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide has a molecular weight of 529.64 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 54783344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).