1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea

C19H21N7O4S2 — CID 134130137

IUPAC1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc(C)cc(C)n3)cc2)nc(OC)n1
InChIInChI=1S/C19H21N7O4S2/c1-11-9-12(2)21-17(20-11)25-19(31)22-13-5-7-14(8-6-13)32(27,28)26-15-10-16(29-3)24-18(23-15)30-4/h5-10H,1-4H3,(H,23,24,26)(H2,20,21,22,25,31)
InChIKeyROKFCJUAOLHITC-UHFFFAOYSA-N
MW475.56 g/mol
LogP2.51
Rot. Bonds7

About 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea (PubChem CID 134130137) has the molecular formula C19H21N7O4S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea
PubChem CID134130137
Molecular FormulaC19H21N7O4S2
Molecular Weight475.56 g/mol
Exact Mass475.11
IUPAC Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc(C)cc(C)n3)cc2)nc(OC)n1
InChIInChI=1S/C19H21N7O4S2/c1-11-9-12(2)21-17(20-11)25-19(31)22-13-5-7-14(8-6-13)32(27,28)26-15-10-16(29-3)24-18(23-15)30-4/h5-10H,1-4H3,(H,23,24,26)(H2,20,21,22,25,31)
InChIKeyROKFCJUAOLHITC-UHFFFAOYSA-N
XLogP2.51
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Sulfadimethoxine
CID 5323
Sulfamonomethoxine
CID 5332
Sulfametomidine
CID 19596
N-(4-(((4,6-Dimethoxy-2-pyrimidinyl)amino)sulfonyl)phenyl)acetamide
CID 168167
4-((4-(((2,6-Dimethoxy-4-pyrimidinyl)amino)sulphonyl)phenyl)amino)-4-oxoisocrotonic acid
CID 5762148
N4-Acetylsulfadimethoxine
CID 473359
Sulfamonomethoxine Sodium
CID 656643
Sulfadimethoxine Sodium
CID 13384041
Sulphamoprine
CID 94924
4-{[(cyclohexylamino)carbonyl]amino}-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide
CID 1051582
4-[(anilinocarbonothioyl)amino]-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide
CID 1631992
N-(2,6-dimethoxy-4-pyrimidinyl)-4-({[(3-methylbutanoyl)amino]carbothioyl}amino)benzenesulfonamide
CID 1791757

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea (CID 134130137) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea is COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc(C)cc(C)n3)cc2)nc(OC)n1.
What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea?
The InChIKey is ROKFCJUAOLHITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4S2/c1-11-9-12(2)21-17(20-11)25-19(31)22-13-5-7-14(8-6-13)32(27,28)26-15-10-16(29-3)24-18(23-15)30-4/h5-10H,1-4H3,(H,23,24,26)(H2,20,21,22,25,31).
What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea?
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea has a molecular weight of 475.56 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 134130137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).