1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea

C18H24N4OS — CID 72847224

IUPAC1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea
SMILESCC(c1ccccc1)n1nccc1NC(=O)N(C)C1CCSCC1
InChIInChI=1S/C18H24N4OS/c1-14(15-6-4-3-5-7-15)22-17(8-11-19-22)20-18(23)21(2)16-9-12-24-13-10-16/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H,20,23)
InChIKeyMTUQSZWNWHCCNJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.85
Rot. Bonds4

About 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea

1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea (PubChem CID 72847224) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea.

Molecular Properties

Compound Name1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea
PubChem CID72847224
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea
SMILESCC(c1ccccc1)n1nccc1NC(=O)N(C)C1CCSCC1
InChIInChI=1S/C18H24N4OS/c1-14(15-6-4-3-5-7-15)22-17(8-11-19-22)20-18(23)21(2)16-9-12-24-13-10-16/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H,20,23)
InChIKeyMTUQSZWNWHCCNJ-UHFFFAOYSA-N
XLogP3.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea?
The IUPAC name of 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea (CID 72847224) is 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea.
What is the SMILES notation for 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea?
The canonical SMILES for 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea is CC(c1ccccc1)n1nccc1NC(=O)N(C)C1CCSCC1.
What is the InChIKey of 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea?
The InChIKey is MTUQSZWNWHCCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14(15-6-4-3-5-7-15)22-17(8-11-19-22)20-18(23)21(2)16-9-12-24-13-10-16/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H,20,23).
What are the key properties of 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea?
1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea has a molecular weight of 344.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea is sourced from PubChem (CID 72847224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).