1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C21H23N5O4S2 — CID 2957496

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCOc1ccc(OC)c(C(C)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C21H23N5O4S2/c1-14(18-13-16(29-2)7-10-19(18)30-3)24-21(31)25-15-5-8-17(9-6-15)32(27,28)26-20-22-11-4-12-23-20/h4-14H,1-3H3,(H,22,23,26)(H2,24,25,31)
InChIKeyPWUHJAOWNJCFPC-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.34
Rot. Bonds8

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 2957496) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID2957496
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCOc1ccc(OC)c(C(C)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C21H23N5O4S2/c1-14(18-13-16(29-2)7-10-19(18)30-3)24-21(31)25-15-5-8-17(9-6-15)32(27,28)26-20-22-11-4-12-23-20/h4-14H,1-3H3,(H,22,23,26)(H2,24,25,31)
InChIKeyPWUHJAOWNJCFPC-UHFFFAOYSA-N
XLogP3.34
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 2957496) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is COc1ccc(OC)c(C(C)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is PWUHJAOWNJCFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c1-14(18-13-16(29-2)7-10-19(18)30-3)24-21(31)25-15-5-8-17(9-6-15)32(27,28)26-20-22-11-4-12-23-20/h4-14H,1-3H3,(H,22,23,26)(H2,24,25,31).
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 473.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2957496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).