[4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone

C12H16BrNOS — CID 116592489

IUPAC[4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone
SMILESNCC1CCC(C(=O)c2cscc2Br)CC1
InChIInChI=1S/C12H16BrNOS/c13-11-7-16-6-10(11)12(15)9-3-1-8(5-14)2-4-9/h6-9H,1-5,14H2
InChIKeySEBFPSNHMVGIAK-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.46
Rot. Bonds3

About [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone

[4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone (PubChem CID 116592489) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone
PubChem CID116592489
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name[4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone
SMILESNCC1CCC(C(=O)c2cscc2Br)CC1
InChIInChI=1S/C12H16BrNOS/c13-11-7-16-6-10(11)12(15)9-3-1-8(5-14)2-4-9/h6-9H,1-5,14H2
InChIKeySEBFPSNHMVGIAK-UHFFFAOYSA-N
XLogP3.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone?
The IUPAC name of [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone (CID 116592489) is [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone is NCC1CCC(C(=O)c2cscc2Br)CC1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone?
The InChIKey is SEBFPSNHMVGIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-11-7-16-6-10(11)12(15)9-3-1-8(5-14)2-4-9/h6-9H,1-5,14H2.
What are the key properties of [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone?
[4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone has a molecular weight of 302.24 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone is sourced from PubChem (CID 116592489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).