N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride

C13H20ClN3S — CID 45260704

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride
SMILESCC(C)Sc1ccccc1NCC1=NCCN1.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
LogP3.02
Rot. Bonds5

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

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride (PubChem CID 45260704) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride
PubChem CID45260704
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride
SMILESCC(C)Sc1ccccc1NCC1=NCCN1.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
XLogP3.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride (CID 45260704) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride is CC(C)Sc1ccccc1NCC1=NCCN1.Cl.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride?
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-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride has a molecular weight of 285.84 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride is sourced from PubChem (CID 45260704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).