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

C20H21N5O5S2 — CID 2207623

IUPAC1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21N5O5S2/c1-28-16-11-14(12-17(29-2)18(16)30-3)24-20(31)23-13-5-7-15(8-6-13)32(26,27)25-19-21-9-4-10-22-19/h4-12H,1-3H3,(H,21,22,25)(H2,23,24,31)
InChIKeyHDEIMOOPBMIRRG-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.11
Rot. Bonds8

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

1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 2207623) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID2207623
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Name1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21N5O5S2/c1-28-16-11-14(12-17(29-2)18(16)30-3)24-20(31)23-13-5-7-15(8-6-13)32(26,27)25-19-21-9-4-10-22-19/h4-12H,1-3H3,(H,21,22,25)(H2,23,24,31)
InChIKeyHDEIMOOPBMIRRG-UHFFFAOYSA-N
XLogP3.11
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
3,4-dimethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1084470
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
2-(2-methoxyphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 1164310
1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 59020548
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
CID 17378668
1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19675023
1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2210976
3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 2396638
2-(4-methoxyphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 2597985

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea (CID 2207623) is 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is HDEIMOOPBMIRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-28-16-11-14(12-17(29-2)18(16)30-3)24-20(31)23-13-5-7-15(8-6-13)32(26,27)25-19-21-9-4-10-22-19/h4-12H,1-3H3,(H,21,22,25)(H2,23,24,31).
What are the key properties of 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea?
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 475.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 2207623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).