1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea

C12H17BrN2O2S — CID 75427079

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
SMILESCC(CO)(NC(=O)NCc1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H17BrN2O2S/c1-12(7-16,8-2-3-8)15-11(17)14-6-9-4-5-10(13)18-9/h4-5,8,16H,2-3,6-7H2,1H3,(H2,14,15,17)
InChIKeyFMLRCRBCOOTGPT-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.47
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea

1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea (PubChem CID 75427079) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
PubChem CID75427079
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
SMILESCC(CO)(NC(=O)NCc1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H17BrN2O2S/c1-12(7-16,8-2-3-8)15-11(17)14-6-9-4-5-10(13)18-9/h4-5,8,16H,2-3,6-7H2,1H3,(H2,14,15,17)
InChIKeyFMLRCRBCOOTGPT-UHFFFAOYSA-N
XLogP2.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea 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-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea (CID 75427079) is 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea is CC(CO)(NC(=O)NCc1ccc(Br)s1)C1CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The InChIKey is FMLRCRBCOOTGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-12(7-16,8-2-3-8)15-11(17)14-6-9-4-5-10(13)18-9/h4-5,8,16H,2-3,6-7H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea has a molecular weight of 333.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea is sourced from PubChem (CID 75427079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).