2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid

C10H14N2O3S2 — CID 18468865

IUPAC2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid
SMILESO=S(O)(O)=S.c1ccc(CC2=NCCN2)cc1
InChIInChI=1S/C10H12N2.H2O3S2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-5(2,3)4/h1-5H,6-8H2,(H,11,12);(H2,1,2,3,4)
InChIKeyQMDCXDBCXFANDN-UHFFFAOYSA-N
MW274.37 g/mol
LogP0.91
Rot. Bonds2

About 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid

2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid (PubChem CID 18468865) has the molecular formula C10H14N2O3S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid.

Molecular Properties

Compound Name2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid
PubChem CID18468865
Molecular FormulaC10H14N2O3S2
Molecular Weight274.37 g/mol
Exact Mass274.04
IUPAC Name2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid
SMILESO=S(O)(O)=S.c1ccc(CC2=NCCN2)cc1
InChIInChI=1S/C10H12N2.H2O3S2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-5(2,3)4/h1-5H,6-8H2,(H,11,12);(H2,1,2,3,4)
InChIKeyQMDCXDBCXFANDN-UHFFFAOYSA-N
XLogP0.91
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4,5-dihydro-1H-imidazole;hydrate
CID 174926458
N-benzyl-4-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 165345148
ethane;2-(2-phenylethyl)-4,5-dihydro-1H-imidazole
CID 145111115
2-[(2-benzyl-4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazole
CID 170150906
3-benzyl-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 68913933
2-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 23617938
2-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 126477109
4,5-dihydro-1H-imidazol-2-ylmethanol;methanesulfonic acid
CID 6713427
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 22493434
2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole
CID 4436
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-(4-methylphenyl)hydroxylamine;methanesulfonic acid
CID 175464221
2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid
CID 87180796

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid?
The IUPAC name of 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid (CID 18468865) is 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid.
What is the SMILES notation for 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid?
The canonical SMILES for 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid is O=S(O)(O)=S.c1ccc(CC2=NCCN2)cc1.
What is the InChIKey of 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid?
The InChIKey is QMDCXDBCXFANDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.H2O3S2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;1-5(2,3)4/h1-5H,6-8H2,(H,11,12);(H2,1,2,3,4).
What are the key properties of 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid?
2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid has a molecular weight of 274.37 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5-dihydro-1H-imidazole;sulfurothioic O-acid is sourced from PubChem (CID 18468865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).