1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea

C12H17BrN2OS — CID 47236005

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea
SMILESCN(Cc1cc(Br)cs1)C(=O)NC1CCCC1
InChIInChI=1S/C12H17BrN2OS/c1-15(7-11-6-9(13)8-17-11)12(16)14-10-4-2-3-5-10/h6,8,10H,2-5,7H2,1H3,(H,14,16)
InChIKeyAUVCKYGLRUTIPA-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.59
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea

1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea (PubChem CID 47236005) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea
PubChem CID47236005
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea
SMILESCN(Cc1cc(Br)cs1)C(=O)NC1CCCC1
InChIInChI=1S/C12H17BrN2OS/c1-15(7-11-6-9(13)8-17-11)12(16)14-10-4-2-3-5-10/h6,8,10H,2-5,7H2,1H3,(H,14,16)
InChIKeyAUVCKYGLRUTIPA-UHFFFAOYSA-N
XLogP3.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea (CID 47236005) is 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea is CN(Cc1cc(Br)cs1)C(=O)NC1CCCC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea?
The InChIKey is AUVCKYGLRUTIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-15(7-11-6-9(13)8-17-11)12(16)14-10-4-2-3-5-10/h6,8,10H,2-5,7H2,1H3,(H,14,16).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea?
1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea has a molecular weight of 317.25 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopentyl-1-methylurea is sourced from PubChem (CID 47236005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).