1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea

C12H11BrN2O2S2 — CID 19780424

IUPAC1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1sccc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2S2/c13-8-1-3-9(4-2-8)19-10-5-6-18-11(10)7-15(17)12(14)16/h1-6,17H,7H2,(H2,14,16)
InChIKeyREICUMHXHWBCGD-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.93
Rot. Bonds4

About 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea

1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea (PubChem CID 19780424) has the molecular formula C12H11BrN2O2S2 and a molecular weight of 359.27 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea
PubChem CID19780424
Molecular FormulaC12H11BrN2O2S2
Molecular Weight359.27 g/mol
Exact Mass357.94
IUPAC Name1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1sccc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2S2/c13-8-1-3-9(4-2-8)19-10-5-6-18-11(10)7-15(17)12(14)16/h1-6,17H,7H2,(H2,14,16)
InChIKeyREICUMHXHWBCGD-UHFFFAOYSA-N
XLogP3.93
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N-{[3-(phenylthio)thien-2-yl]methyl}urea
CID 10707895
N-hydroxy-N-{[4-(phenylthio)thien-2-yl]methyl}urea
CID 10564723
1-Hydroxy-1-(5-phenylthiothien-2-ylmethyl)urea
CID 10826621
1-[[3-(4-Fluorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea
CID 19780466
1-[1-(4-Bromothiophen-2-yl)ethyl]-1-hydroxyurea
CID 19780432
1-Hydroxy-1-[(2-phenylsulfanylthiophen-3-yl)methyl]urea
CID 19780437
1-Hydroxy-1-[1-(5-phenylsulfanylthiophen-2-yl)ethyl]urea
CID 19780447
1-[(5-Bromothiophen-2-yl)methyl]-1-hydroxyurea
CID 19780465
1-[1-(5-Bromothiophen-2-yl)ethyl]-1-hydroxyurea
CID 19780472
N-hydroxy-N-(5-bromothien-2-yl)methyl-N'-methylurea
CID 19780478
1-Hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea
CID 19780480
1-[(4-Bromothiophen-2-yl)methyl]-1-hydroxyurea
CID 19780494

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea (CID 19780424) is 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea is NC(=O)N(O)Cc1sccc1Sc1ccc(Br)cc1.
What is the InChIKey of 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea?
The InChIKey is REICUMHXHWBCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S2/c13-8-1-3-9(4-2-8)19-10-5-6-18-11(10)7-15(17)12(14)16/h1-6,17H,7H2,(H2,14,16).
What are the key properties of 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea?
1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea has a molecular weight of 359.27 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea is sourced from PubChem (CID 19780424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).