1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

C12H19BrN2O2S — CID 111338145

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H19BrN2O2S/c1-12(2,3)10(16)6-15-11(17)14-5-9-4-8(13)7-18-9/h4,7,10,16H,5-6H2,1-3H3,(H2,14,15,17)
InChIKeyILTCIJLZWWQKDX-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.72
Rot. Bonds4

About 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (PubChem CID 111338145) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
PubChem CID111338145
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H19BrN2O2S/c1-12(2,3)10(16)6-15-11(17)14-5-9-4-8(13)7-18-9/h4,7,10,16H,5-6H2,1-3H3,(H2,14,15,17)
InChIKeyILTCIJLZWWQKDX-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(5-methylthiophen-2-yl)methyl]urea
CID 111337985
1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 110894395
1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894443
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
CID 87034524
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
CID 119293800
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
CID 65263735
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (CID 111338145) is 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is CC(C)(C)C(O)CNC(=O)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The InChIKey is ILTCIJLZWWQKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-12(2,3)10(16)6-15-11(17)14-5-9-4-8(13)7-18-9/h4,7,10,16H,5-6H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea has a molecular weight of 335.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 111338145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).