1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea

C9H13BrN2OS — CID 23548633

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C9H13BrN2OS/c1-6(2)12-9(13)11-4-8-3-7(10)5-14-8/h3,5-6H,4H2,1-2H3,(H2,11,12,13)
InChIKeyNCQLFONVZHHKGZ-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.72
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea

1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea (PubChem CID 23548633) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea
PubChem CID23548633
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C9H13BrN2OS/c1-6(2)12-9(13)11-4-8-3-7(10)5-14-8/h3,5-6H,4H2,1-2H3,(H2,11,12,13)
InChIKeyNCQLFONVZHHKGZ-UHFFFAOYSA-N
XLogP2.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea 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-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea (CID 23548633) is 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea?
The InChIKey is NCQLFONVZHHKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6(2)12-9(13)11-4-8-3-7(10)5-14-8/h3,5-6H,4H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea?
1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea has a molecular weight of 277.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 23548633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).