1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea

C12H17BrN2O2S — CID 94198642

IUPAC1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCN(Cc1csc(Br)c1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C12H17BrN2O2S/c1-15(7-9-5-11(13)18-8-9)12(16)14-6-10-3-2-4-17-10/h5,8,10H,2-4,6-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyJUSCJADTNGMOCP-JTQLQIEISA-N
MW333.25 g/mol
LogP2.83
Rot. Bonds4

About 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 94198642) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID94198642
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCN(Cc1csc(Br)c1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C12H17BrN2O2S/c1-15(7-9-5-11(13)18-8-9)12(16)14-6-10-3-2-4-17-10/h5,8,10H,2-4,6-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyJUSCJADTNGMOCP-JTQLQIEISA-N
XLogP2.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

(2S)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxolane-2-carboxamide
CID 103872749
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
CID 119064472
N-[(5-bromothiophen-3-yl)methyl]-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119742244
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
CID 47390511
cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319508
1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)urea
CID 119069577
N'-benzyl-N'-methyl-N-(oxolan-2-ylmethyl)propanediamide
CID 108943617
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54986829
3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 64894094
1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107653640
5-ethyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
CID 17191153

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 94198642) is 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea is CN(Cc1csc(Br)c1)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is JUSCJADTNGMOCP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-15(7-9-5-11(13)18-8-9)12(16)14-6-10-3-2-4-17-10/h5,8,10H,2-4,6-7H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 333.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 94198642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).