N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine

C12H18BrNS2 — CID 115710864

IUPACN-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine
SMILESCc1cc(CNCC2CCSCC2)sc1Br
InChIInChI=1S/C12H18BrNS2/c1-9-6-11(16-12(9)13)8-14-7-10-2-4-15-5-3-10/h6,10,14H,2-5,7-8H2,1H3
InChIKeyYNKMBWSVQGMWOW-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.05
Rot. Bonds4

About N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine

N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine (PubChem CID 115710864) has the molecular formula C12H18BrNS2 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine
PubChem CID115710864
Molecular FormulaC12H18BrNS2
Molecular Weight320.32 g/mol
Exact Mass319.01
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine
SMILESCc1cc(CNCC2CCSCC2)sc1Br
InChIInChI=1S/C12H18BrNS2/c1-9-6-11(16-12(9)13)8-14-7-10-2-4-15-5-3-10/h6,10,14H,2-5,7-8H2,1H3
InChIKeyYNKMBWSVQGMWOW-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 115710507
N-[(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79982113
N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113344536
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1,1-dicyclopropylmethanamine
CID 115710605
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(oxan-4-yl)methanamine
CID 102835764
2-bromo-N-[(5-bromo-4-methylthiophen-2-yl)methyl]prop-2-en-1-amine
CID 115710741
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2,2-difluoroethanamine
CID 115407076
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 115750363
2-[(5-bromo-4-methylthiophen-2-yl)methylamino]-N,N-dimethylacetamide
CID 115710447
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 79981814
N-[(2-methylpyrazol-3-yl)methyl]-1-(thian-4-yl)methanamine
CID 115671236
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-methylpropan-2-amine
CID 79981229

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine (CID 115710864) is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine is Cc1cc(CNCC2CCSCC2)sc1Br.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine?
The InChIKey is YNKMBWSVQGMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS2/c1-9-6-11(16-12(9)13)8-14-7-10-2-4-15-5-3-10/h6,10,14H,2-5,7-8H2,1H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine?
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine has a molecular weight of 320.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 115710864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).