N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride

C13H20ClN3S — CID 10859075

IUPACN-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride
SMILESCC(C)Sc1ccccc1NCC1=NCC[NH2+]1.[Cl-]
InChIInChI=1S/C13H19N3S.ClH/c1-10(2)17-12-6-4-3-5-11(12)16-9-13-14-7-8-15-13;/h3-6,10,16H,7-9H2,1-2H3,(H,14,15);1H
InChIKeyQBOMVICVWJRPCM-UHFFFAOYSA-N
MW285.84 g/mol
LogP-1.42
Rot. Bonds5

About N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride

N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride (PubChem CID 10859075) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride
PubChem CID10859075
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC NameN-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride
SMILESCC(C)Sc1ccccc1NCC1=NCC[NH2+]1.[Cl-]
InChIInChI=1S/C13H19N3S.ClH/c1-10(2)17-12-6-4-3-5-11(12)16-9-13-14-7-8-15-13;/h3-6,10,16H,7-9H2,1-2H3,(H,14,15);1H
InChIKeyQBOMVICVWJRPCM-UHFFFAOYSA-N
XLogP-1.42
TPSA41.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride (CID 10859075) is N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride is CC(C)Sc1ccccc1NCC1=NCC[NH2+]1.[Cl-].
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride?
The InChIKey is QBOMVICVWJRPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S.ClH/c1-10(2)17-12-6-4-3-5-11(12)16-9-13-14-7-8-15-13;/h3-6,10,16H,7-9H2,1-2H3,(H,14,15);1H.
What are the key properties of N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride?
N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride has a molecular weight of 285.84 g/mol, XLogP of -1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride is sourced from PubChem (CID 10859075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).