N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine

C12H12ClN3S — CID 162681103

IUPACN-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine
SMILESCSC/C(=N\c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C12H12ClN3S/c1-17-8-12(16-7-6-14-9-16)15-11-4-2-10(13)3-5-11/h2-7,9H,8H2,1H3/b15-12+
InChIKeyPXURICXVUTVJIM-NTCAYCPXSA-N
MW265.77 g/mol
LogP3.48
Rot. Bonds3

About N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine

N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine (PubChem CID 162681103) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine
PubChem CID162681103
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC NameN-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine
SMILESCSC/C(=N\c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C12H12ClN3S/c1-17-8-12(16-7-6-14-9-16)15-11-4-2-10(13)3-5-11/h2-7,9H,8H2,1H3/b15-12+
InChIKeyPXURICXVUTVJIM-NTCAYCPXSA-N
XLogP3.48
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.48
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

1-imidazol-1-yl-N-(4-methylphenyl)-2-methylsulfanylethanimine
CID 170010722
1-imidazol-1-yl-N-(4-methylphenyl)ethanimine
CID 162681110
N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide
CID 88795254
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethoxy-1-imidazol-1-ylethanimine
CID 14327498
N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide
CID 135470072
(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 15890236
1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-methylprop-1-enyl]imidazole
CID 3007501
1-[1-[2-[(4-chlorophenyl)methoxy]phenyl]prop-1-enyl]imidazole
CID 3007491
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-2-methylpropan-1-one
CID 13337250
3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one
CID 70453690
(Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile
CID 143773302
1-imidazol-1-yl-3-methylsulfanylpropan-1-one
CID 22096765

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine?
The IUPAC name of N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine (CID 162681103) is N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine.
What is the SMILES notation for N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine?
The canonical SMILES for N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine is CSC/C(=N\c1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine?
The InChIKey is PXURICXVUTVJIM-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-17-8-12(16-7-6-14-9-16)15-11-4-2-10(13)3-5-11/h2-7,9H,8H2,1H3/b15-12+.
What are the key properties of N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine?
N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine has a molecular weight of 265.77 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine is sourced from PubChem (CID 162681103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).