N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C18H23BrN4O2S — CID 146546105

IUPACN'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N=S(C)(=O)c2cccc(OC)c2)nc1C
InChIInChI=1S/C18H23BrN4O2S/c1-6-23(3)12-20-17-11-16(19)18(21-13(17)2)22-26(5,24)15-9-7-8-14(10-15)25-4/h7-12H,6H2,1-5H3/b20-12+
InChIKeyAGSCAPGPLDHKAO-UDWIEESQSA-N
MW439.38 g/mol
LogP4.56
Rot. Bonds6

About N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146546105) has the molecular formula C18H23BrN4O2S and a molecular weight of 439.38 g/mol. Its IUPAC name is N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146546105
Molecular FormulaC18H23BrN4O2S
Molecular Weight439.38 g/mol
Exact Mass438.07
IUPAC NameN'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N=S(C)(=O)c2cccc(OC)c2)nc1C
InChIInChI=1S/C18H23BrN4O2S/c1-6-23(3)12-20-17-11-16(19)18(21-13(17)2)22-26(5,24)15-9-7-8-14(10-15)25-4/h7-12H,6H2,1-5H3/b20-12+
InChIKeyAGSCAPGPLDHKAO-UDWIEESQSA-N
XLogP4.56
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 146546105) is N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(N=S(C)(=O)c2cccc(OC)c2)nc1C.
What is the InChIKey of N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is AGSCAPGPLDHKAO-UDWIEESQSA-N. The full InChI is InChI=1S/C18H23BrN4O2S/c1-6-23(3)12-20-17-11-16(19)18(21-13(17)2)22-26(5,24)15-9-7-8-14(10-15)25-4/h7-12H,6H2,1-5H3/b20-12+.
What are the key properties of N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 439.38 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-6-[[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).