3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea

C13H19BrN2O2S — CID 97223592

IUPAC3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
SMILESCN(C[C@@H](O)C1CC1)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C13H19BrN2O2S/c1-16(8-11(17)9-2-3-9)13(18)15-7-6-10-4-5-12(14)19-10/h4-5,9,11,17H,2-3,6-8H2,1H3,(H,15,18)/t11-/m1/s1
InChIKeySPDMFRXWOMHWBD-LLVKDONJSA-N
MW347.28 g/mol
LogP2.47
Rot. Bonds6

About 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea

3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea (PubChem CID 97223592) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
PubChem CID97223592
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
SMILESCN(C[C@@H](O)C1CC1)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C13H19BrN2O2S/c1-16(8-11(17)9-2-3-9)13(18)15-7-6-10-4-5-12(14)19-10/h4-5,9,11,17H,2-3,6-8H2,1H3,(H,15,18)/t11-/m1/s1
InChIKeySPDMFRXWOMHWBD-LLVKDONJSA-N
XLogP2.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
CID 97061097
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1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-methylurea
CID 109390182
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropylpropanamide
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CID 86918398
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
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CID 17415290
N-[2-(5-bromothiophen-2-yl)ethyl]-3-piperidin-4-ylbutanamide
CID 119699596
N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
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2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 106040822
4-[2-(5-bromothiophen-2-yl)ethylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 103912761
N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 106043985

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea (CID 97223592) is 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea is CN(C[C@@H](O)C1CC1)C(=O)NCCc1ccc(Br)s1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea?
The InChIKey is SPDMFRXWOMHWBD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-16(8-11(17)9-2-3-9)13(18)15-7-6-10-4-5-12(14)19-10/h4-5,9,11,17H,2-3,6-8H2,1H3,(H,15,18)/t11-/m1/s1.
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea?
3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea has a molecular weight of 347.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea is sourced from PubChem (CID 97223592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).