N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride

C12H17BrClNO2S — CID 45158528

IUPACN-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCl.O=S1(=O)CCC(NCCc2ccccc2Br)C1
InChIInChI=1S/C12H16BrNO2S.ClH/c13-12-4-2-1-3-10(12)5-7-14-11-6-8-17(15,16)9-11;/h1-4,11,14H,5-9H2;1H
InChIKeyFPUOVNOJLYLPST-UHFFFAOYSA-N
MW354.70 g/mol
LogP2.19
Rot. Bonds4

About N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride

N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride (PubChem CID 45158528) has the molecular formula C12H17BrClNO2S and a molecular weight of 354.70 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride
PubChem CID45158528
Molecular FormulaC12H17BrClNO2S
Molecular Weight354.70 g/mol
Exact Mass352.99
IUPAC NameN-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCl.O=S1(=O)CCC(NCCc2ccccc2Br)C1
InChIInChI=1S/C12H16BrNO2S.ClH/c13-12-4-2-1-3-10(12)5-7-14-11-6-8-17(15,16)9-11;/h1-4,11,14H,5-9H2;1H
InChIKeyFPUOVNOJLYLPST-UHFFFAOYSA-N
XLogP2.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.70
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026542
N-[2-(2-bromophenyl)ethyl]oxan-4-amine
CID 115653013
N-[3-(2-bromophenyl)propyl]cyclopropanamine
CID 62528627
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
4-[2-(2-bromophenyl)ethylamino]cyclohexane-1-carbonitrile
CID 115150280
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025229
3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 47282656
N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62557781
N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 54861845
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
1,1-dioxo-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]thiolan-3-amine
CID 110653681
1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine
CID 62584532

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride?
The IUPAC name of N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride (CID 45158528) is N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride.
What is the SMILES notation for N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride?
The canonical SMILES for N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride is Cl.O=S1(=O)CCC(NCCc2ccccc2Br)C1.
What is the InChIKey of N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride?
The InChIKey is FPUOVNOJLYLPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S.ClH/c13-12-4-2-1-3-10(12)5-7-14-11-6-8-17(15,16)9-11;/h1-4,11,14H,5-9H2;1H.
What are the key properties of N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride?
N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride has a molecular weight of 354.70 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride is sourced from PubChem (CID 45158528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).