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

C22H22N6O5S3 — CID 134130207

IUPAC1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCCOc1ccc2nc(NC(=S)Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)sc2c1
InChIInChI=1S/C22H22N6O5S3/c1-4-33-14-7-10-16-17(11-14)35-22(24-16)27-21(34)23-13-5-8-15(9-6-13)36(29,30)28-18-12-19(31-2)26-20(25-18)32-3/h5-12H,4H2,1-3H3,(H,25,26,28)(H2,23,24,27,34)
InChIKeyNGZIVULTWNNOER-UHFFFAOYSA-N
MW546.66 g/mol
LogP4.11
Rot. Bonds9

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

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea (PubChem CID 134130207) has the molecular formula C22H22N6O5S3 and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
PubChem CID134130207
Molecular FormulaC22H22N6O5S3
Molecular Weight546.66 g/mol
Exact Mass546.08
IUPAC Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCCOc1ccc2nc(NC(=S)Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)sc2c1
InChIInChI=1S/C22H22N6O5S3/c1-4-33-14-7-10-16-17(11-14)35-22(24-16)27-21(34)23-13-5-8-15(9-6-13)36(29,30)28-18-12-19(31-2)26-20(25-18)32-3/h5-12H,4H2,1-3H3,(H,25,26,28)(H2,23,24,27,34)
InChIKeyNGZIVULTWNNOER-UHFFFAOYSA-N
XLogP4.11
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Benzothiazol-2-yl-(4-ethoxy-phenyl)-amine
CID 234497
N-(4-(N-(6-ethoxybenzo[d]thiazol-2-yl)sulfamoyl)phenyl)acetamide
CID 655616
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1035312
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylsulfonyl)acetamide
CID 2219317
N-(4-ethoxyphenyl)-N'-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]urea
CID 17255621
N-(6-Ethoxy-benzothiazol-2-yl)-2-(6-ethoxy-benzothiazol-2-ylsulfamoyl)-acetamide
CID 44296486
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-thiophenesulfonamide
CID 977483
N-[4-(6-Methoxy-benzothiazol-2-ylsulfamoyl)-phenyl]-acetamide
CID 650448
N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
CID 849618
6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1555586
4-amino-N-(5-ethoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 232590
N-(6-ethoxybenzo[d]thiazol-2-yl)-4-nitrobenzenesulfonamide
CID 1367261

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea (CID 134130207) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea is CCOc1ccc2nc(NC(=S)Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)sc2c1.
What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is NGZIVULTWNNOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S3/c1-4-33-14-7-10-16-17(11-14)35-22(24-16)27-21(34)23-13-5-8-15(9-6-13)36(29,30)28-18-12-19(31-2)26-20(25-18)32-3/h5-12H,4H2,1-3H3,(H,25,26,28)(H2,23,24,27,34).
What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 546.66 g/mol, XLogP of 4.11, 9 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-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 134130207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).