1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea

C22H31FN4O3S — CID 142588014

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NSc1cc(C2(O)CCOCC2)n(C)n1
InChIInChI=1S/C22H31FN4O3S/c1-13(2)16-10-15(23)11-17(14(3)4)20(16)24-21(28)26-31-19-12-18(27(5)25-19)22(29)6-8-30-9-7-22/h10-14,29H,6-9H2,1-5H3,(H2,24,26,28)
InChIKeyCHBSQNMMADEXKI-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.63
Rot. Bonds6

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea (PubChem CID 142588014) has the molecular formula C22H31FN4O3S and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea
PubChem CID142588014
Molecular FormulaC22H31FN4O3S
Molecular Weight450.58 g/mol
Exact Mass450.21
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NSc1cc(C2(O)CCOCC2)n(C)n1
InChIInChI=1S/C22H31FN4O3S/c1-13(2)16-10-15(23)11-17(14(3)4)20(16)24-21(28)26-31-19-12-18(27(5)25-19)22(29)6-8-30-9-7-22/h10-14,29H,6-9H2,1-5H3,(H2,24,26,28)
InChIKeyCHBSQNMMADEXKI-UHFFFAOYSA-N
XLogP4.63
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea (CID 142588014) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NSc1cc(C2(O)CCOCC2)n(C)n1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea?
The InChIKey is CHBSQNMMADEXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3S/c1-13(2)16-10-15(23)11-17(14(3)4)20(16)24-21(28)26-31-19-12-18(27(5)25-19)22(29)6-8-30-9-7-22/h10-14,29H,6-9H2,1-5H3,(H2,24,26,28).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea has a molecular weight of 450.58 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea is sourced from PubChem (CID 142588014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).