1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea

C17H18N6O2S — CID 18584278

IUPAC1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea
SMILESCc1ccnc(NC(=O)NCCCSc2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C17H18N6O2S/c1-12-8-10-18-15(20-12)21-16(24)19-9-5-11-26-17-23-22-14(25-17)13-6-3-2-4-7-13/h2-4,6-8,10H,5,9,11H2,1H3,(H2,18,19,20,21,24)
InChIKeyLTIAHQGKTXNMMX-UHFFFAOYSA-N
MW370.44 g/mol
LogP3.14
Rot. Bonds7

About 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea

1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea (PubChem CID 18584278) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea.

Molecular Properties

Compound Name1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea
PubChem CID18584278
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea
SMILESCc1ccnc(NC(=O)NCCCSc2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C17H18N6O2S/c1-12-8-10-18-15(20-12)21-16(24)19-9-5-11-26-17-23-22-14(25-17)13-6-3-2-4-7-13/h2-4,6-8,10H,5,9,11H2,1H3,(H2,18,19,20,21,24)
InChIKeyLTIAHQGKTXNMMX-UHFFFAOYSA-N
XLogP3.14
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea?
The IUPAC name of 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea (CID 18584278) is 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea.
What is the SMILES notation for 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea?
The canonical SMILES for 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea is Cc1ccnc(NC(=O)NCCCSc2nnc(-c3ccccc3)o2)n1.
What is the InChIKey of 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea?
The InChIKey is LTIAHQGKTXNMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-12-8-10-18-15(20-12)21-16(24)19-9-5-11-26-17-23-22-14(25-17)13-6-3-2-4-7-13/h2-4,6-8,10H,5,9,11H2,1H3,(H2,18,19,20,21,24).
What are the key properties of 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea?
1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea has a molecular weight of 370.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-2-yl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]urea is sourced from PubChem (CID 18584278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).