2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide

C10H12BrClN2S — CID 23684

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide
SMILESClc1cccc(CSC2=NCC[NH2+]2)c1.[Br-]
InChIInChI=1S/C10H11ClN2S.BrH/c11-9-3-1-2-8(6-9)7-14-10-12-4-5-13-10;/h1-3,6H,4-5,7H2,(H,12,13);1H
InChIKeyRPNXOZVDYCBJRU-UHFFFAOYSA-N
MW307.64 g/mol
LogP-1.49
Rot. Bonds2

About 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide

2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide (PubChem CID 23684) has the molecular formula C10H12BrClN2S and a molecular weight of 307.64 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide
PubChem CID23684
Molecular FormulaC10H12BrClN2S
Molecular Weight307.64 g/mol
Exact Mass305.96
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide
SMILESClc1cccc(CSC2=NCC[NH2+]2)c1.[Br-]
InChIInChI=1S/C10H11ClN2S.BrH/c11-9-3-1-2-8(6-9)7-14-10-12-4-5-13-10;/h1-3,6H,4-5,7H2,(H,12,13);1H
InChIKeyRPNXOZVDYCBJRU-UHFFFAOYSA-N
XLogP-1.49
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.64
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2936217
2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 724187
2-{[(2-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 573297
2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 409779
2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 2806596
2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660766
2-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 6602910
3-Chlorobenzyl 1,4,5,6-tetrahydro-2-pyrimidinyl sulfide
CID 9549733
2-{[(3-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 23685
2-[(2-fluorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2921931
2-benzylsulfanyl-4,5-dihydro-1H-imidazole Hydrochloride
CID 2806593

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide (CID 23684) is 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide is Clc1cccc(CSC2=NCC[NH2+]2)c1.[Br-].
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide?
The InChIKey is RPNXOZVDYCBJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S.BrH/c11-9-3-1-2-8(6-9)7-14-10-12-4-5-13-10;/h1-3,6H,4-5,7H2,(H,12,13);1H.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide?
2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide has a molecular weight of 307.64 g/mol, XLogP of -1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium bromide is sourced from PubChem (CID 23684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).