1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea

C17H19N7O4S4 — CID 134130149

IUPAC1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
SMILESCCSc1nnc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)s1
InChIInChI=1S/C17H19N7O4S4/c1-4-30-17-23-22-16(31-17)21-15(29)18-10-5-7-11(8-6-10)32(25,26)24-12-9-13(27-2)20-14(19-12)28-3/h5-9H,4H2,1-3H3,(H,19,20,24)(H2,18,21,22,29)
InChIKeyUPHDGYUVPGIFEW-UHFFFAOYSA-N
MW513.65 g/mol
LogP3.07
Rot. Bonds9

About 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea (PubChem CID 134130149) has the molecular formula C17H19N7O4S4 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
PubChem CID134130149
Molecular FormulaC17H19N7O4S4
Molecular Weight513.65 g/mol
Exact Mass513.04
IUPAC Name1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
SMILESCCSc1nnc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)s1
InChIInChI=1S/C17H19N7O4S4/c1-4-30-17-23-22-16(31-17)21-15(29)18-10-5-7-11(8-6-10)32(25,26)24-12-9-13(27-2)20-14(19-12)28-3/h5-9H,4H2,1-3H3,(H,19,20,24)(H2,18,21,22,29)
InChIKeyUPHDGYUVPGIFEW-UHFFFAOYSA-N
XLogP3.07
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea?
The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea (CID 134130149) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea.
What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea?
The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea is CCSc1nnc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)s1.
What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea?
The InChIKey is UPHDGYUVPGIFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4S4/c1-4-30-17-23-22-16(31-17)21-15(29)18-10-5-7-11(8-6-10)32(25,26)24-12-9-13(27-2)20-14(19-12)28-3/h5-9H,4H2,1-3H3,(H,19,20,24)(H2,18,21,22,29).
What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea?
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea has a molecular weight of 513.65 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea is sourced from PubChem (CID 134130149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).