1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea

C12H12N2O2S2 — CID 10707895

IUPAC1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea
SMILESNC(=O)N(O)Cc1sccc1Sc1ccccc1
InChIInChI=1S/C12H12N2O2S2/c13-12(15)14(16)8-11-10(6-7-17-11)18-9-4-2-1-3-5-9/h1-7,16H,8H2,(H2,13,15)
InChIKeyCGHXWUQAPQHWHF-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.17
Rot. Bonds4

About 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea

1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea (PubChem CID 10707895) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea
PubChem CID10707895
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea
SMILESNC(=O)N(O)Cc1sccc1Sc1ccccc1
InChIInChI=1S/C12H12N2O2S2/c13-12(15)14(16)8-11-10(6-7-17-11)18-9-4-2-1-3-5-9/h1-7,16H,8H2,(H2,13,15)
InChIKeyCGHXWUQAPQHWHF-UHFFFAOYSA-N
XLogP3.17
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea (CID 10707895) is 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea is NC(=O)N(O)Cc1sccc1Sc1ccccc1.
What is the InChIKey of 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea?
The InChIKey is CGHXWUQAPQHWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c13-12(15)14(16)8-11-10(6-7-17-11)18-9-4-2-1-3-5-9/h1-7,16H,8H2,(H2,13,15).
What are the key properties of 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea?
1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea has a molecular weight of 280.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(3-phenylsulfanylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 10707895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).