4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride

C13H17ClN2S — CID 76970479

IUPAC4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride
SMILESCc1cccc([C@H](C)c2c[nH]c(=S)[nH]2)c1C.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12;/h4-7,10H,1-3H3,(H2,14,15,16);1H/t10-;/m0./s1
InChIKeyFKVKHBODOZRGOP-PPHPATTJSA-N
MW268.81 g/mol
LogP4.26
Rot. Bonds2

About 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride

4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride (PubChem CID 76970479) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride
PubChem CID76970479
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride
SMILESCc1cccc([C@H](C)c2c[nH]c(=S)[nH]2)c1C.Cl
InChIInChI=1S/C13H16N2S.ClH/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12;/h4-7,10H,1-3H3,(H2,14,15,16);1H/t10-;/m0./s1
InChIKeyFKVKHBODOZRGOP-PPHPATTJSA-N
XLogP4.26
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 11287722
1,3-Dihydro-1-(2-phenylethyl)-2H-imidazole-2-thione
CID 690639
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CID 972345
1-(2-Methylpropyl)-3-(2-phenylethyl)thiourea
CID 5150824
2H-Imidazole-2-thione, 1,3-dihydro-4-(phenylmethyl)-
CID 3022080
Imidazole-2-thiol, 4-(p-fluorobenzyl)-
CID 11513987
5-(2-Phenylethyl)-1H-imidazole-2-thiol
CID 13290699
4-(2-aminoethyl)-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
CID 11565813
4-benzyl-3-ethyl-5-isopropyl-1H-imidazole-2-thione
CID 5279301
4-[(3,5-Dimethylphenyl)methyl]-5-ethyl-1,3-dihydroimidazole-2-thione
CID 5279303
4-[(3,5-Dimethylphenyl)methyl]-5-isopropyl-1,3-dihydroimidazole-2-thione
CID 5279304
3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione
CID 10443390

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride?
The IUPAC name of 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride (CID 76970479) is 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride?
The canonical SMILES for 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride is Cc1cccc([C@H](C)c2c[nH]c(=S)[nH]2)c1C.Cl.
What is the InChIKey of 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride?
The InChIKey is FKVKHBODOZRGOP-PPHPATTJSA-N. The full InChI is InChI=1S/C13H16N2S.ClH/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12;/h4-7,10H,1-3H3,(H2,14,15,16);1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride?
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride has a molecular weight of 268.81 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione;hydrochloride is sourced from PubChem (CID 76970479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).