1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane

C12H19BrN2S — CID 64871271

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(Cc2cc(Br)cs2)CCCN1
InChIInChI=1S/C12H19BrN2S/c1-12(2)9-15(5-3-4-14-12)7-11-6-10(13)8-16-11/h6,8,14H,3-5,7,9H2,1-2H3
InChIKeyYXQSKIHNKWMMLN-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.08
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane

1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane (PubChem CID 64871271) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
PubChem CID64871271
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(Cc2cc(Br)cs2)CCCN1
InChIInChI=1S/C12H19BrN2S/c1-12(2)9-15(5-3-4-14-12)7-11-6-10(13)8-16-11/h6,8,14H,3-5,7,9H2,1-2H3
InChIKeyYXQSKIHNKWMMLN-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64869691
1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine
CID 64834481
1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64872068
1-[(4-bromothiophen-2-yl)methyl]-2,2-diethyl-5,5-dimethylpiperazine
CID 64843823
1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64869938
1-[(4-bromothiophen-2-yl)methyl]-2-ethyl-5,5-dimethylpiperazine
CID 64839682
1-[(4-bromothiophen-2-yl)methyl]-2-cyclopropyl-2,5,5-trimethylpiperazine
CID 64841899
1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677218
1-[(4-bromothiophen-2-yl)methyl]-5,5-dimethyl-2-propylpiperazine
CID 64837942
1-(2,2-dimethylpropyl)-3,3-dimethyl-1,4-diazepane
CID 64943217
(2R,6S)-4-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylmorpholine
CID 59332666
1-[(4-bromothiophen-2-yl)methyl]-2,2,5-triethyl-5-methylpiperazine
CID 64875991

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane (CID 64871271) is 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane is CC1(C)CN(Cc2cc(Br)cs2)CCCN1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The InChIKey is YXQSKIHNKWMMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-12(2)9-15(5-3-4-14-12)7-11-6-10(13)8-16-11/h6,8,14H,3-5,7,9H2,1-2H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane has a molecular weight of 303.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64871271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).