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

C17H21BrN4OS — CID 146546125

IUPACN'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N=S(C)(=O)c2ccccc2)nc1C
InChIInChI=1S/C17H21BrN4OS/c1-5-22(3)12-19-16-11-15(18)17(20-13(16)2)21-24(4,23)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3/b19-12+
InChIKeyPZBKSGSMENCZGL-XDHOZWIPSA-N
MW409.35 g/mol
LogP4.55
Rot. Bonds5

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

N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146546125) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146546125
Molecular FormulaC17H21BrN4OS
Molecular Weight409.35 g/mol
Exact Mass408.06
IUPAC NameN'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N=S(C)(=O)c2ccccc2)nc1C
InChIInChI=1S/C17H21BrN4OS/c1-5-22(3)12-19-16-11-15(18)17(20-13(16)2)21-24(4,23)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3/b19-12+
InChIKeyPZBKSGSMENCZGL-XDHOZWIPSA-N
XLogP4.55
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 146546125) is N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(N=S(C)(=O)c2ccccc2)nc1C.
What is the InChIKey of N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is PZBKSGSMENCZGL-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H21BrN4OS/c1-5-22(3)12-19-16-11-15(18)17(20-13(16)2)21-24(4,23)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3/b19-12+.
What are the key properties of N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 409.35 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-2-methyl-6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146546125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).