1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

C19H16N6O2S2 — CID 50802293

IUPAC1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1
InChIInChI=1S/C19H16N6O2S2/c1-12-6-2-3-7-14(12)21-17(27)22-18-23-24-19(29-18)28-11-13-10-16(26)25-9-5-4-8-15(25)20-13/h2-10H,11H2,1H3,(H2,21,22,23,27)
InChIKeyVWPDJVRLHVUTDM-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.79
Rot. Bonds5

About 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50802293) has the molecular formula C19H16N6O2S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID50802293
Molecular FormulaC19H16N6O2S2
Molecular Weight424.51 g/mol
Exact Mass424.08
IUPAC Name1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1
InChIInChI=1S/C19H16N6O2S2/c1-12-6-2-3-7-14(12)21-17(27)22-18-23-24-19(29-18)28-11-13-10-16(26)25-9-5-4-8-15(25)20-13/h2-10H,11H2,1H3,(H2,21,22,23,27)
InChIKeyVWPDJVRLHVUTDM-UHFFFAOYSA-N
XLogP3.79
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 50802293) is 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1.
What is the InChIKey of 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VWPDJVRLHVUTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S2/c1-12-6-2-3-7-14(12)21-17(27)22-18-23-24-19(29-18)28-11-13-10-16(26)25-9-5-4-8-15(25)20-13/h2-10H,11H2,1H3,(H2,21,22,23,27).
What are the key properties of 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 424.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50802293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).