N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride

C13H19Cl2N3S — CID 3078995

IUPACN,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride
SMILESCN(C)c1ccccc1CSc1nccn1C.Cl.Cl
InChIInChI=1S/C13H17N3S.2ClH/c1-15(2)12-7-5-4-6-11(12)10-17-13-14-8-9-16(13)3;;/h4-9H,10H2,1-3H3;2*1H
InChIKeyQBWLJGGVBJRJIE-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.62
Rot. Bonds4

About N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride

N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride (PubChem CID 3078995) has the molecular formula C13H19Cl2N3S and a molecular weight of 320.29 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride
PubChem CID3078995
Molecular FormulaC13H19Cl2N3S
Molecular Weight320.29 g/mol
Exact Mass319.07
IUPAC NameN,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride
SMILESCN(C)c1ccccc1CSc1nccn1C.Cl.Cl
InChIInChI=1S/C13H17N3S.2ClH/c1-15(2)12-7-5-4-6-11(12)10-17-13-14-8-9-16(13)3;;/h4-9H,10H2,1-3H3;2*1H
InChIKeyQBWLJGGVBJRJIE-UHFFFAOYSA-N
XLogP3.62
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride?
The IUPAC name of N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride (CID 3078995) is N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride?
The canonical SMILES for N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride is CN(C)c1ccccc1CSc1nccn1C.Cl.Cl.
What is the InChIKey of N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride?
The InChIKey is QBWLJGGVBJRJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S.2ClH/c1-15(2)12-7-5-4-6-11(12)10-17-13-14-8-9-16(13)3;;/h4-9H,10H2,1-3H3;2*1H.
What are the key properties of N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride?
N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride has a molecular weight of 320.29 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]aniline;dihydrochloride is sourced from PubChem (CID 3078995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).