1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea

C22H20N4O3S2 — CID 10095393

IUPAC1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea
SMILESCc1noc(NS(=O)(=O)c2cccc3c(NC(=S)Nc4ccccc4)cccc23)c1C
InChIInChI=1S/C22H20N4O3S2/c1-14-15(2)25-29-21(14)26-31(27,28)20-13-7-10-17-18(20)11-6-12-19(17)24-22(30)23-16-8-4-3-5-9-16/h3-13,26H,1-2H3,(H2,23,24,30)
InChIKeyGSPSAYRFOXTOER-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.05
Rot. Bonds5

About 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea

1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea (PubChem CID 10095393) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea
PubChem CID10095393
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea
SMILESCc1noc(NS(=O)(=O)c2cccc3c(NC(=S)Nc4ccccc4)cccc23)c1C
InChIInChI=1S/C22H20N4O3S2/c1-14-15(2)25-29-21(14)26-31(27,28)20-13-7-10-17-18(20)11-6-12-19(17)24-22(30)23-16-8-4-3-5-9-16/h3-13,26H,1-2H3,(H2,23,24,30)
InChIKeyGSPSAYRFOXTOER-UHFFFAOYSA-N
XLogP5.05
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea?
The IUPAC name of 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea (CID 10095393) is 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea?
The canonical SMILES for 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea is Cc1noc(NS(=O)(=O)c2cccc3c(NC(=S)Nc4ccccc4)cccc23)c1C.
What is the InChIKey of 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea?
The InChIKey is GSPSAYRFOXTOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-14-15(2)25-29-21(14)26-31(27,28)20-13-7-10-17-18(20)11-6-12-19(17)24-22(30)23-16-8-4-3-5-9-16/h3-13,26H,1-2H3,(H2,23,24,30).
What are the key properties of 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea?
1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea has a molecular weight of 452.56 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3-phenylthiourea is sourced from PubChem (CID 10095393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).