1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane

C12H19BrN2S — CID 64869691

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(Cc2ccc(Br)s2)CCCN1
InChIInChI=1S/C12H19BrN2S/c1-12(2)9-15(7-3-6-14-12)8-10-4-5-11(13)16-10/h4-5,14H,3,6-9H2,1-2H3
InChIKeyJXHWGQHEVQFWBY-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.08
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane

1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane (PubChem CID 64869691) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
PubChem CID64869691
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(Cc2ccc(Br)s2)CCCN1
InChIInChI=1S/C12H19BrN2S/c1-12(2)9-15(7-3-6-14-12)8-10-4-5-11(13)16-10/h4-5,14H,3,6-9H2,1-2H3
InChIKeyJXHWGQHEVQFWBY-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

Analyze 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane (CID 64869691) is 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane is CC1(C)CN(Cc2ccc(Br)s2)CCCN1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The InChIKey is JXHWGQHEVQFWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-12(2)9-15(7-3-6-14-12)8-10-4-5-11(13)16-10/h4-5,14H,3,6-9H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
1-[(5-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-[(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64869691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).