1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea

C17H16N4O3S2 — CID 1367020

IUPAC1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)no1
InChIInChI=1S/C17H16N4O3S2/c1-12-11-16(20-24-12)21-26(22,23)15-9-7-14(8-10-15)19-17(25)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H2,18,19,25)
InChIKeyRQZXRKDDMOWHSE-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.59
Rot. Bonds5

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

1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea (PubChem CID 1367020) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea
PubChem CID1367020
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)no1
InChIInChI=1S/C17H16N4O3S2/c1-12-11-16(20-24-12)21-26(22,23)15-9-7-14(8-10-15)19-17(25)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H2,18,19,25)
InChIKeyRQZXRKDDMOWHSE-UHFFFAOYSA-N
XLogP3.59
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.59
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-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea (CID 1367020) is 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)no1.
What is the InChIKey of 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea?
The InChIKey is RQZXRKDDMOWHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-12-11-16(20-24-12)21-26(22,23)15-9-7-14(8-10-15)19-17(25)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H2,18,19,25).
What are the key properties of 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea?
1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea has a molecular weight of 388.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 1367020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).