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

C13H20BrNS2 — CID 105173124

IUPACN-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Br)C1(C)CCCS1
InChIInChI=1S/C13H20BrNS2/c1-3-7-15-12(11-10(14)5-9-16-11)13(2)6-4-8-17-13/h5,9,12,15H,3-4,6-8H2,1-2H3
InChIKeyQFYVMHAPDKURGR-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.84
Rot. Bonds5

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

N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 105173124) has the molecular formula C13H20BrNS2 and a molecular weight of 334.35 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID105173124
Molecular FormulaC13H20BrNS2
Molecular Weight334.35 g/mol
Exact Mass333.02
IUPAC NameN-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Br)C1(C)CCCS1
InChIInChI=1S/C13H20BrNS2/c1-3-7-15-12(11-10(14)5-9-16-11)13(2)6-4-8-17-13/h5,9,12,15H,3-4,6-8H2,1-2H3
InChIKeyQFYVMHAPDKURGR-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylthiolan-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 105100681
N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105167473
N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 116765142
N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105140867
1-(3-bromothiophen-2-yl)-1-(1-ethylcyclopentyl)-N-methylmethanamine
CID 80535227
N-[(1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105104750
N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105170078
N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105189636
N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105186138
1-(3-bromothiophen-2-yl)-1-(1-ethoxycycloheptyl)-N-methylmethanamine
CID 116770817
1-(3-bromothiophen-2-yl)-2,2-dimethyl-N-propylbutan-1-amine
CID 80536067
N-[2-(5-bromo-2-pyridinyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105181053

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 105173124) is N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is CCCNC(c1sccc1Br)C1(C)CCCS1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is QFYVMHAPDKURGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS2/c1-3-7-15-12(11-10(14)5-9-16-11)13(2)6-4-8-17-13/h5,9,12,15H,3-4,6-8H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 334.35 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105173124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).