N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide

C13H13N5O3S2 — CID 2412823

IUPACN-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C13H13N5O3S2/c1-9(19)16-13(22)17-10-3-5-11(6-4-10)23(20,21)18-12-14-7-2-8-15-12/h2-8H,1H3,(H,14,15,18)(H2,16,17,19,22)
InChIKeyDCRNUWJKXROKLI-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.11
Rot. Bonds4

About N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide

N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide (PubChem CID 2412823) has the molecular formula C13H13N5O3S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
PubChem CID2412823
Molecular FormulaC13H13N5O3S2
Molecular Weight351.41 g/mol
Exact Mass351.05
IUPAC NameN-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C13H13N5O3S2/c1-9(19)16-13(22)17-10-3-5-11(6-4-10)23(20,21)18-12-14-7-2-8-15-12/h2-8H,1H3,(H,14,15,18)(H2,16,17,19,22)
InChIKeyDCRNUWJKXROKLI-UHFFFAOYSA-N
XLogP1.11
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide (CID 2412823) is N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide?
The InChIKey is DCRNUWJKXROKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S2/c1-9(19)16-13(22)17-10-3-5-11(6-4-10)23(20,21)18-12-14-7-2-8-15-12/h2-8H,1H3,(H,14,15,18)(H2,16,17,19,22).
What are the key properties of N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide?
N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide has a molecular weight of 351.41 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 2412823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).