1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

C22H25FN4O2S — CID 137453160

IUPAC1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnc2ccccc2c1
InChIInChI=1S/C22H25FN4O2S/c1-13(2)18-10-16(23)11-19(14(3)4)21(18)26-22(28)27-30(24,29)17-9-15-7-5-6-8-20(15)25-12-17/h5-14H,1-4H3,(H3,24,26,27,28,29)
InChIKeyQKIOUOSREQPACV-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.55
Rot. Bonds4

About 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 137453160) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID137453160
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnc2ccccc2c1
InChIInChI=1S/C22H25FN4O2S/c1-13(2)18-10-16(23)11-19(14(3)4)21(18)26-22(28)27-30(24,29)17-9-15-7-5-6-8-20(15)25-12-17/h5-14H,1-4H3,(H3,24,26,27,28,29)
InChIKeyQKIOUOSREQPACV-UHFFFAOYSA-N
XLogP5.55
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 137453160) is 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnc2ccccc2c1.
What is the InChIKey of 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is QKIOUOSREQPACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-13(2)18-10-16(23)11-19(14(3)4)21(18)26-22(28)27-30(24,29)17-9-15-7-5-6-8-20(15)25-12-17/h5-14H,1-4H3,(H3,24,26,27,28,29).
What are the key properties of 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 428.53 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(amino-oxo-quinolin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 137453160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).