1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea

C11H16BrN3O3S — CID 87283289

IUPAC1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea
SMILESCC(CCO)NC(=O)N(S)c1cc(Br)cn(C)c1=O
InChIInChI=1S/C11H16BrN3O3S/c1-7(3-4-16)13-11(18)15(19)9-5-8(12)6-14(2)10(9)17/h5-7,16,19H,3-4H2,1-2H3,(H,13,18)
InChIKeyNHETUWVMICZGLA-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.28
Rot. Bonds4

About 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea

1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea (PubChem CID 87283289) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea
PubChem CID87283289
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Name1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea
SMILESCC(CCO)NC(=O)N(S)c1cc(Br)cn(C)c1=O
InChIInChI=1S/C11H16BrN3O3S/c1-7(3-4-16)13-11(18)15(19)9-5-8(12)6-14(2)10(9)17/h5-7,16,19H,3-4H2,1-2H3,(H,13,18)
InChIKeyNHETUWVMICZGLA-UHFFFAOYSA-N
XLogP1.28
TPSA74.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea?
The IUPAC name of 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea (CID 87283289) is 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea?
The canonical SMILES for 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea is CC(CCO)NC(=O)N(S)c1cc(Br)cn(C)c1=O.
What is the InChIKey of 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea?
The InChIKey is NHETUWVMICZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-7(3-4-16)13-11(18)15(19)9-5-8(12)6-14(2)10(9)17/h5-7,16,19H,3-4H2,1-2H3,(H,13,18).
What are the key properties of 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea?
1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea has a molecular weight of 350.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-3-(4-hydroxybutan-2-yl)-1-sulfanylurea is sourced from PubChem (CID 87283289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).