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

C17H19N7O2S2 — CID 2206334

IUPAC1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)c(C)c1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C17H19N7O2S2/c1-11-15(12(2)24(3)22-11)21-17(27)20-13-5-7-14(8-6-13)28(25,26)23-16-18-9-4-10-19-16/h4-10H,1-3H3,(H,18,19,23)(H2,20,21,27)
InChIKeyYTTUROXNUBRUFO-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.44
Rot. Bonds5

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

1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (PubChem CID 2206334) has the molecular formula C17H19N7O2S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
PubChem CID2206334
Molecular FormulaC17H19N7O2S2
Molecular Weight417.52 g/mol
Exact Mass417.10
IUPAC Name1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)c(C)c1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C17H19N7O2S2/c1-11-15(12(2)24(3)22-11)21-17(27)20-13-5-7-14(8-6-13)28(25,26)23-16-18-9-4-10-19-16/h4-10H,1-3H3,(H,18,19,23)(H2,20,21,27)
InChIKeyYTTUROXNUBRUFO-UHFFFAOYSA-N
XLogP2.44
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.44
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-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (CID 2206334) is 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is Cc1nn(C)c(C)c1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The InChIKey is YTTUROXNUBRUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2S2/c1-11-15(12(2)24(3)22-11)21-17(27)20-13-5-7-14(8-6-13)28(25,26)23-16-18-9-4-10-19-16/h4-10H,1-3H3,(H,18,19,23)(H2,20,21,27).
What are the key properties of 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea has a molecular weight of 417.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 2206334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).