1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide

C11H12BrClN2S — CID 138399262

IUPAC1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide
SMILESBr.S=C(CC1=NCCN1)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2S.BrH/c12-9-3-1-8(2-4-9)10(15)7-11-13-5-6-14-11;/h1-4H,5-7H2,(H,13,14);1H
InChIKeyJVAJEOUUEOQVID-UHFFFAOYSA-N
MW319.65 g/mol
LogP3.03
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide

1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide (PubChem CID 138399262) has the molecular formula C11H12BrClN2S and a molecular weight of 319.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide
PubChem CID138399262
Molecular FormulaC11H12BrClN2S
Molecular Weight319.65 g/mol
Exact Mass317.96
IUPAC Name1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide
SMILESBr.S=C(CC1=NCCN1)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2S.BrH/c12-9-3-1-8(2-4-9)10(15)7-11-13-5-6-14-11;/h1-4H,5-7H2,(H,13,14);1H
InChIKeyJVAJEOUUEOQVID-UHFFFAOYSA-N
XLogP3.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.65
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4,5-dihydro-1H-imidazole
CID 20529064
1-(4-chlorophenyl)-2-phenylethanethione
CID 87616376
1-(5-chloro-2-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanone
CID 116826133
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835
2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline
CID 14878249
2-[[4-chloro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
CID 170150863
2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 116826135
2-[(2-benzyl-4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazole
CID 170150906
2-[3-chloro-2-(2,6-dichlorophenyl)propyl]-4,5-dihydro-1H-imidazole;hydrobromide
CID 22759466
N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 23212990
2-(4,5-dihydro-1H-imidazol-2-yl)-1-(6-methoxynaphthalen-2-yl)ethanone
CID 116826241
(E)-1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)-1-hydroxypent-1-en-3-one
CID 135496305

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide (CID 138399262) is 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide is Br.S=C(CC1=NCCN1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide?
The InChIKey is JVAJEOUUEOQVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S.BrH/c12-9-3-1-8(2-4-9)10(15)7-11-13-5-6-14-11;/h1-4H,5-7H2,(H,13,14);1H.
What are the key properties of 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide?
1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide has a molecular weight of 319.65 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide is sourced from PubChem (CID 138399262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).