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

C23H22N6O4S2 — CID 134130875

IUPAC1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(C)nc4ccccc34)cc2)nc(OC)n1
InChIInChI=1S/C23H22N6O4S2/c1-14-12-19(17-6-4-5-7-18(17)24-14)26-23(34)25-15-8-10-16(11-9-15)35(30,31)29-20-13-21(32-2)28-22(27-20)33-3/h4-13H,1-3H3,(H,27,28,29)(H2,24,25,26,34)
InChIKeyCHGGLFCTFMEKMZ-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.96
Rot. Bonds7

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

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea (PubChem CID 134130875) has the molecular formula C23H22N6O4S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea.

Molecular Properties

Compound Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea
PubChem CID134130875
Molecular FormulaC23H22N6O4S2
Molecular Weight510.60 g/mol
Exact Mass510.11
IUPAC Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(C)nc4ccccc34)cc2)nc(OC)n1
InChIInChI=1S/C23H22N6O4S2/c1-14-12-19(17-6-4-5-7-18(17)24-14)26-23(34)25-15-8-10-16(11-9-15)35(30,31)29-20-13-21(32-2)28-22(27-20)33-3/h4-13H,1-3H3,(H,27,28,29)(H2,24,25,26,34)
InChIKeyCHGGLFCTFMEKMZ-UHFFFAOYSA-N
XLogP3.96
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea?
The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea (CID 134130875) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea.
What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea?
The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea is COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(C)nc4ccccc34)cc2)nc(OC)n1.
What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea?
The InChIKey is CHGGLFCTFMEKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S2/c1-14-12-19(17-6-4-5-7-18(17)24-14)26-23(34)25-15-8-10-16(11-9-15)35(30,31)29-20-13-21(32-2)28-22(27-20)33-3/h4-13H,1-3H3,(H,27,28,29)(H2,24,25,26,34).
What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea?
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea has a molecular weight of 510.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea is sourced from PubChem (CID 134130875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).