N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid

C11H16ClN3O3S2 — CID 3042096

IUPACN-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid
SMILESCS(=O)(=O)O.CSc1ccc(Cl)cc1NC1=NCCN1
InChIInChI=1S/C10H12ClN3S.CH4O3S/c1-15-9-3-2-7(11)6-8(9)14-10-12-4-5-13-10;1-5(2,3)4/h2-3,6H,4-5H2,1H3,(H2,12,13,14);1H3,(H,2,3,4)
InChIKeyVSVBTCVSIPFHNA-UHFFFAOYSA-N
MW337.85 g/mol
LogP1.94
Rot. Bonds2

About N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid

N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid (PubChem CID 3042096) has the molecular formula C11H16ClN3O3S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid.

Molecular Properties

Compound NameN-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid
PubChem CID3042096
Molecular FormulaC11H16ClN3O3S2
Molecular Weight337.85 g/mol
Exact Mass337.03
IUPAC NameN-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid
SMILESCS(=O)(=O)O.CSc1ccc(Cl)cc1NC1=NCCN1
InChIInChI=1S/C10H12ClN3S.CH4O3S/c1-15-9-3-2-7(11)6-8(9)14-10-12-4-5-13-10;1-5(2,3)4/h2-3,6H,4-5H2,1H3,(H2,12,13,14);1H3,(H,2,3,4)
InChIKeyVSVBTCVSIPFHNA-UHFFFAOYSA-N
XLogP1.94
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid?
The IUPAC name of N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid (CID 3042096) is N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid.
What is the SMILES notation for N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid?
The canonical SMILES for N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid is CS(=O)(=O)O.CSc1ccc(Cl)cc1NC1=NCCN1.
What is the InChIKey of N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid?
The InChIKey is VSVBTCVSIPFHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S.CH4O3S/c1-15-9-3-2-7(11)6-8(9)14-10-12-4-5-13-10;1-5(2,3)4/h2-3,6H,4-5H2,1H3,(H2,12,13,14);1H3,(H,2,3,4).
What are the key properties of N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid?
N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid has a molecular weight of 337.85 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 3042096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).