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

C13H19BrN2O2S — CID 97227549

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea
SMILESC[C@](CO)(NC(=O)NCCc1ccc(Br)s1)C1CC1
InChIInChI=1S/C13H19BrN2O2S/c1-13(8-17,9-2-3-9)16-12(18)15-7-6-10-4-5-11(14)19-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,16,18)/t13-/m1/s1
InChIKeyRGDDGTBRXAQEQY-CYBMUJFWSA-N
MW347.28 g/mol
LogP2.51
Rot. Bonds6

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

1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea (PubChem CID 97227549) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea
PubChem CID97227549
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea
SMILESC[C@](CO)(NC(=O)NCCc1ccc(Br)s1)C1CC1
InChIInChI=1S/C13H19BrN2O2S/c1-13(8-17,9-2-3-9)16-12(18)15-7-6-10-4-5-11(14)19-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,16,18)/t13-/m1/s1
InChIKeyRGDDGTBRXAQEQY-CYBMUJFWSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea with MolForge

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Related Compounds

3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106040447
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-hydroxycyclohexyl)urea
CID 110933217
2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine
CID 106042535
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(ethylamino)-2-methylpropanamide
CID 106048047
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111863259
N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 115150875
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropylpropanamide
CID 112735476
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 106040638
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[(2,5-dimethylthiophen-3-yl)methyl]urea
CID 75427114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea (CID 97227549) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea is C[C@](CO)(NC(=O)NCCc1ccc(Br)s1)C1CC1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea?
The InChIKey is RGDDGTBRXAQEQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-13(8-17,9-2-3-9)16-12(18)15-7-6-10-4-5-11(14)19-10/h4-5,9,17H,2-3,6-8H2,1H3,(H2,15,16,18)/t13-/m1/s1.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea has a molecular weight of 347.28 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 97227549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).