N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine

C13H20BrNO2S2 — CID 104519034

IUPACN-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Br)C1CCCCS1(=O)=O
InChIInChI=1S/C13H20BrNO2S2/c1-2-7-15-12(13-10(14)6-8-18-13)11-5-3-4-9-19(11,16)17/h6,8,11-12,15H,2-5,7,9H2,1H3
InChIKeyMRQQTKRSIUQJBN-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.52
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine

N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine (PubChem CID 104519034) has the molecular formula C13H20BrNO2S2 and a molecular weight of 366.35 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
PubChem CID104519034
Molecular FormulaC13H20BrNO2S2
Molecular Weight366.35 g/mol
Exact Mass365.01
IUPAC NameN-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Br)C1CCCCS1(=O)=O
InChIInChI=1S/C13H20BrNO2S2/c1-2-7-15-12(13-10(14)6-8-18-13)11-5-3-4-9-19(11,16)17/h6,8,11-12,15H,2-5,7,9H2,1H3
InChIKeyMRQQTKRSIUQJBN-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-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-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 113422005
N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104518986
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104519062
N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115805156
N-[(3-bromothiophen-2-yl)-(2,4,5-trimethyloxolan-3-yl)methyl]propan-1-amine
CID 80536036
1-(1,1-dioxothian-2-yl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 115857152
N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105047228
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 105004857
N-[cycloheptyl-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 105027707

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine (CID 104519034) is N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine is CCCNC(c1sccc1Br)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The InChIKey is MRQQTKRSIUQJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S2/c1-2-7-15-12(13-10(14)6-8-18-13)11-5-3-4-9-19(11,16)17/h6,8,11-12,15H,2-5,7,9H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine has a molecular weight of 366.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104519034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).