N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine

C14H22BrNO2S2 — CID 104518986

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)s1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H22BrNO2S2/c1-3-7-16-13(11-9-10(2)14(15)19-11)12-6-4-5-8-20(12,17)18/h9,12-13,16H,3-8H2,1-2H3
InChIKeyDXBPTWZJUZXYMJ-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.83
Rot. Bonds5

About N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine

N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine (PubChem CID 104518986) has the molecular formula C14H22BrNO2S2 and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
PubChem CID104518986
Molecular FormulaC14H22BrNO2S2
Molecular Weight380.37 g/mol
Exact Mass379.03
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)s1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H22BrNO2S2/c1-3-7-16-13(11-9-10(2)14(15)19-11)12-6-4-5-8-20(12,17)18/h9,12-13,16H,3-8H2,1-2H3
InChIKeyDXBPTWZJUZXYMJ-UHFFFAOYSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 113422005
N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519034
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-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
N-[(5-bromo-4-chlorothiophen-2-yl)-cycloheptylmethyl]propan-1-amine
CID 80532063
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988
1-(5-bromo-4-methylthiophen-2-yl)-1-cyclopentyl-N-methylmethanamine
CID 79991112
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 104990355
2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521679
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105047228

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine (CID 104518986) is N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(Br)s1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
The InChIKey is DXBPTWZJUZXYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S2/c1-3-7-16-13(11-9-10(2)14(15)19-11)12-6-4-5-8-20(12,17)18/h9,12-13,16H,3-8H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine?
N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine has a molecular weight of 380.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104518986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).