1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

C19H25FN4O2S — CID 146450707

IUPAC1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCc1ccc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nc1
InChIInChI=1S/C19H25FN4O2S/c1-11(2)15-8-14(20)9-16(12(3)4)18(15)23-19(25)24-27(21,26)17-7-6-13(5)10-22-17/h6-12H,1-5H3,(H3,21,23,24,25,26)
InChIKeyBJLBDYBAMJQPBK-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.71
Rot. Bonds4

About 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146450707) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID146450707
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCc1ccc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nc1
InChIInChI=1S/C19H25FN4O2S/c1-11(2)15-8-14(20)9-16(12(3)4)18(15)23-19(25)24-27(21,26)17-7-6-13(5)10-22-17/h6-12H,1-5H3,(H3,21,23,24,25,26)
InChIKeyBJLBDYBAMJQPBK-UHFFFAOYSA-N
XLogP4.71
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-({[(4-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
CID 73054728
5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide
CID 74766011
1-(N-cyano-S-pyridin-2-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490201
1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490221
1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490261
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-pyridin-2-ylsulfonylurea
CID 122480620
3-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-1-(pyridine-3-sulfonyl)urea
CID 122480705
1-[4-[Methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928451
3-(4-{[(4-Fluorophenyl) methyl](methyl)sulfamoyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 56928765
3-{4-[(2-Fluoro-4-methylphenyl)sulfamoyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66610480
3-(4-{[(3-Fluorophenyl)methyl](methyl)sulfamoyl} phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66611057
US11452717, Example 209
CID 135223165

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 146450707) is 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is Cc1ccc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)nc1.
What is the InChIKey of 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is BJLBDYBAMJQPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-11(2)15-8-14(20)9-16(12(3)4)18(15)23-19(25)24-27(21,26)17-7-6-13(5)10-22-17/h6-12H,1-5H3,(H3,21,23,24,25,26).
What are the key properties of 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 392.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(5-methyl-2-pyridinyl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146450707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).