1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea

C12H12N2O3S2 — CID 19780512

IUPAC1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea
SMILESNC(=O)N(O)Cc1sccc1Sc1ccc(O)cc1
InChIInChI=1S/C12H12N2O3S2/c13-12(16)14(17)7-11-10(5-6-18-11)19-9-3-1-8(15)2-4-9/h1-6,15,17H,7H2,(H2,13,16)
InChIKeyMWKBQACHJSTLKE-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.87
Rot. Bonds4

About 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea

1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea (PubChem CID 19780512) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea
PubChem CID19780512
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea
SMILESNC(=O)N(O)Cc1sccc1Sc1ccc(O)cc1
InChIInChI=1S/C12H12N2O3S2/c13-12(16)14(17)7-11-10(5-6-18-11)19-9-3-1-8(15)2-4-9/h1-6,15,17H,7H2,(H2,13,16)
InChIKeyMWKBQACHJSTLKE-UHFFFAOYSA-N
XLogP2.87
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea?
The IUPAC name of 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea (CID 19780512) is 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea?
The canonical SMILES for 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea is NC(=O)N(O)Cc1sccc1Sc1ccc(O)cc1.
What is the InChIKey of 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea?
The InChIKey is MWKBQACHJSTLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c13-12(16)14(17)7-11-10(5-6-18-11)19-9-3-1-8(15)2-4-9/h1-6,15,17H,7H2,(H2,13,16).
What are the key properties of 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea?
1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea has a molecular weight of 296.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[[3-(4-hydroxyphenyl)sulfanylthiophen-2-yl]methyl]urea is sourced from PubChem (CID 19780512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).