N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C17H20Br2N4OS — CID 146546115

IUPACN'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N=S(C)(=O)c2ccc(Br)cc2)nc1C
InChIInChI=1S/C17H20Br2N4OS/c1-5-23(3)11-20-16-10-15(19)17(21-12(16)2)22-25(4,24)14-8-6-13(18)7-9-14/h6-11H,5H2,1-4H3/b20-11+
InChIKeyOKVDPPNGMSRLCP-RGVLZGJSSA-N
MW488.25 g/mol
LogP5.31
Rot. Bonds5

About N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146546115) has the molecular formula C17H20Br2N4OS and a molecular weight of 488.25 g/mol. Its IUPAC name is N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146546115
Molecular FormulaC17H20Br2N4OS
Molecular Weight488.25 g/mol
Exact Mass485.97
IUPAC NameN'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N=S(C)(=O)c2ccc(Br)cc2)nc1C
InChIInChI=1S/C17H20Br2N4OS/c1-5-23(3)11-20-16-10-15(19)17(21-12(16)2)22-25(4,24)14-8-6-13(18)7-9-14/h6-11H,5H2,1-4H3/b20-11+
InChIKeyOKVDPPNGMSRLCP-RGVLZGJSSA-N
XLogP5.31
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.25
LogP ≤ 55.31
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-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 146546115) is N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[[(4-bromophenyl)-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)c2ccc(Br)cc2)nc1C.
What is the InChIKey of N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is OKVDPPNGMSRLCP-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H20Br2N4OS/c1-5-23(3)11-20-16-10-15(19)17(21-12(16)2)22-25(4,24)14-8-6-13(18)7-9-14/h6-11H,5H2,1-4H3/b20-11+.
What are the key properties of N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 488.25 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-6-[[(4-bromophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146546115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).