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

C21H20N6O5S3 — CID 134130289

IUPAC1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4c(OC)cccc4s3)cc2)nc(OC)n1
InChIInChI=1S/C21H20N6O5S3/c1-30-14-5-4-6-15-18(14)25-21(34-15)26-20(33)22-12-7-9-13(10-8-12)35(28,29)27-16-11-17(31-2)24-19(23-16)32-3/h4-11H,1-3H3,(H,23,24,27)(H2,22,25,26,33)
InChIKeyZZVSSAUHTXCFPU-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.72
Rot. Bonds8

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

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea (PubChem CID 134130289) has the molecular formula C21H20N6O5S3 and a molecular weight of 532.63 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea
PubChem CID134130289
Molecular FormulaC21H20N6O5S3
Molecular Weight532.63 g/mol
Exact Mass532.07
IUPAC Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4c(OC)cccc4s3)cc2)nc(OC)n1
InChIInChI=1S/C21H20N6O5S3/c1-30-14-5-4-6-15-18(14)25-21(34-15)26-20(33)22-12-7-9-13(10-8-12)35(28,29)27-16-11-17(31-2)24-19(23-16)32-3/h4-11H,1-3H3,(H,23,24,27)(H2,22,25,26,33)
InChIKeyZZVSSAUHTXCFPU-UHFFFAOYSA-N
XLogP3.72
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea (CID 134130289) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea is COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4c(OC)cccc4s3)cc2)nc(OC)n1.
What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is ZZVSSAUHTXCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5S3/c1-30-14-5-4-6-15-18(14)25-21(34-15)26-20(33)22-12-7-9-13(10-8-12)35(28,29)27-16-11-17(31-2)24-19(23-16)32-3/h4-11H,1-3H3,(H,23,24,27)(H2,22,25,26,33).
What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea?
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 532.63 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 134130289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).