N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide

C22H29N3OS — CID 135364015

IUPACN-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C(CSc2cccc(OC)c2)=N/C)cc1C
InChIInChI=1S/C22H29N3OS/c1-7-25(5)15-24-21-12-16(2)20(11-17(21)3)22(23-4)14-27-19-10-8-9-18(13-19)26-6/h8-13,15H,7,14H2,1-6H3/b23-22+,24-15+
InChIKeyJJZKEYKBKBRNCB-QSHJZOSNSA-N
MW383.56 g/mol
LogP5.13
Rot. Bonds8

About N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide

N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide (PubChem CID 135364015) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
PubChem CID135364015
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameN-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C(CSc2cccc(OC)c2)=N/C)cc1C
InChIInChI=1S/C22H29N3OS/c1-7-25(5)15-24-21-12-16(2)20(11-17(21)3)22(23-4)14-27-19-10-8-9-18(13-19)26-6/h8-13,15H,7,14H2,1-6H3/b23-22+,24-15+
InChIKeyJJZKEYKBKBRNCB-QSHJZOSNSA-N
XLogP5.13
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.13
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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Related Compounds

N'-[4-[C-[(3-bromophenoxy)methyl]-N-methylcarbonimidoyl]-2-chloro-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135363582
N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71722739
N-ethyl-N'-[5-methoxy-2-methyl-3-[(2-methylphenyl)methyl]phenyl]-N-methylmethanimidamide
CID 154647774
(3,4-dichlorophenyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325189
N-ethyl-N'-[4-[3-(2-hydroxyethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 69040886
N'-[2,5-dimethyl-4-[1-(prop-2-enoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 91295358
N'-[4-[2-(3-chloro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142458820
N-ethyl-N'-[5-fluoro-4-[3-[(3-methoxyphenyl)methoxy]oxetan-3-yl]-2-methylphenyl]-N-methylmethanimidamide
CID 167445137
N-ethyl-N'-[4-[3-(1-methoxy-2-phenylethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 69042396
N'-[5-chloro-4-(4-methoxyanilino)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197725
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
1-(4-ethylphenyl)-2-(3-methoxyphenyl)sulfanylethanone
CID 43426414

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide (CID 135364015) is N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(/C(CSc2cccc(OC)c2)=N/C)cc1C.
What is the InChIKey of N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The InChIKey is JJZKEYKBKBRNCB-QSHJZOSNSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-7-25(5)15-24-21-12-16(2)20(11-17(21)3)22(23-4)14-27-19-10-8-9-18(13-19)26-6/h8-13,15H,7,14H2,1-6H3/b23-22+,24-15+.
What are the key properties of N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide has a molecular weight of 383.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 135364015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).