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

C11H16BrNS3 — CID 102837618

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESCc1sc(CNCC2CSCCS2)cc1Br
InChIInChI=1S/C11H16BrNS3/c1-8-11(12)4-9(16-8)5-13-6-10-7-14-2-3-15-10/h4,10,13H,2-3,5-7H2,1H3
InChIKeyZVKMTMCZULVUNF-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.76
Rot. Bonds4

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

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine (PubChem CID 102837618) has the molecular formula C11H16BrNS3 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
PubChem CID102837618
Molecular FormulaC11H16BrNS3
Molecular Weight338.36 g/mol
Exact Mass336.96
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESCc1sc(CNCC2CSCCS2)cc1Br
InChIInChI=1S/C11H16BrNS3/c1-8-11(12)4-9(16-8)5-13-6-10-7-14-2-3-15-10/h4,10,13H,2-3,5-7H2,1H3
InChIKeyZVKMTMCZULVUNF-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dithian-2-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 115696168
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine
CID 102835096
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-sulfonamide
CID 126833104
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115696114
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
methyl 2-[5-[(1,4-dithian-2-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 115908102
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 114165712
1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 115696225
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
CID 113489320
1-(1,4-dithian-2-yl)-N-[(2-ethylphenyl)methyl]methanamine
CID 113489338
1-(1,4-dithian-2-yl)-N-(furan-3-ylmethyl)methanamine
CID 115696098
2-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 126813894

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine (CID 102837618) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine is Cc1sc(CNCC2CSCCS2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The InChIKey is ZVKMTMCZULVUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS3/c1-8-11(12)4-9(16-8)5-13-6-10-7-14-2-3-15-10/h4,10,13H,2-3,5-7H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine has a molecular weight of 338.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 102837618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).