N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine

C14H20BrNO2S — CID 63922699

IUPACN-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
SMILESCCC(NC1CCCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2S/c1-2-14(11-5-3-6-12(15)9-11)16-13-7-4-8-19(17,18)10-13/h3,5-6,9,13-14,16H,2,4,7-8,10H2,1H3
InChIKeyLOQLJTGVAMVPOH-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.07
Rot. Bonds4

About N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine

N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine (PubChem CID 63922699) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
PubChem CID63922699
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC NameN-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
SMILESCCC(NC1CCCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2S/c1-2-14(11-5-3-6-12(15)9-11)16-13-7-4-8-19(17,18)10-13/h3,5-6,9,13-14,16H,2,4,7-8,10H2,1H3
InChIKeyLOQLJTGVAMVPOH-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-fluorophenyl)propyl]-1,1-dioxothian-3-amine
CID 114871597
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
CID 63923514
4-[1-(3-bromophenyl)propylamino]cyclohexan-1-ol
CID 43761707
N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine
CID 43177616
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
N-[1-(3-bromophenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81297572
[2-[1-(3-bromophenyl)propylamino]cyclopentyl]methanol
CID 113262133
3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile
CID 63923333
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
1-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropane-1,3-diamine
CID 62619786
N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763522

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine (CID 63922699) is N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine is CCC(NC1CCCS(=O)(=O)C1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine?
The InChIKey is LOQLJTGVAMVPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-2-14(11-5-3-6-12(15)9-11)16-13-7-4-8-19(17,18)10-13/h3,5-6,9,13-14,16H,2,4,7-8,10H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine?
N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine has a molecular weight of 346.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).