1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea

C12H11ClN2O2S2 — CID 10805252

IUPAC1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(Sc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN2O2S2/c13-8-1-3-9(4-2-8)18-11-6-5-10(19-11)7-15(17)12(14)16/h1-6,17H,7H2,(H2,14,16)
InChIKeyIQAYUHJVEJQQKN-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.82
Rot. Bonds4

About 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea

1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea (PubChem CID 10805252) has the molecular formula C12H11ClN2O2S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea
PubChem CID10805252
Molecular FormulaC12H11ClN2O2S2
Molecular Weight314.82 g/mol
Exact Mass314.00
IUPAC Name1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(Sc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN2O2S2/c13-8-1-3-9(4-2-8)18-11-6-5-10(19-11)7-15(17)12(14)16/h1-6,17H,7H2,(H2,14,16)
InChIKeyIQAYUHJVEJQQKN-UHFFFAOYSA-N
XLogP3.82
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.82
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-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea (CID 10805252) is 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea is NC(=O)N(O)Cc1ccc(Sc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea?
The InChIKey is IQAYUHJVEJQQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S2/c13-8-1-3-9(4-2-8)18-11-6-5-10(19-11)7-15(17)12(14)16/h1-6,17H,7H2,(H2,14,16).
What are the key properties of 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea?
1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea has a molecular weight of 314.82 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methyl]-1-hydroxyurea is sourced from PubChem (CID 10805252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).