1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea

C19H17ClN2O4S2 — CID 22505163

IUPAC1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea
SMILESCS(=O)(=O)c1ccccc1-c1csc(CN(O)C(N)=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4S2/c1-28(25,26)17-5-3-2-4-14(17)15-11-27-16(10-22(24)19(21)23)18(15)12-6-8-13(20)9-7-12/h2-9,11,24H,10H2,1H3,(H2,21,23)
InChIKeyUNPHCWXYBSRSCU-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.41
Rot. Bonds5

About 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea

1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea (PubChem CID 22505163) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea
PubChem CID22505163
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea
SMILESCS(=O)(=O)c1ccccc1-c1csc(CN(O)C(N)=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4S2/c1-28(25,26)17-5-3-2-4-14(17)15-11-27-16(10-22(24)19(21)23)18(15)12-6-8-13(20)9-7-12/h2-9,11,24H,10H2,1H3,(H2,21,23)
InChIKeyUNPHCWXYBSRSCU-UHFFFAOYSA-N
XLogP4.41
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.41
H-Bond Donors ≤ 52
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-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea (CID 22505163) is 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea is CS(=O)(=O)c1ccccc1-c1csc(CN(O)C(N)=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea?
The InChIKey is UNPHCWXYBSRSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c1-28(25,26)17-5-3-2-4-14(17)15-11-27-16(10-22(24)19(21)23)18(15)12-6-8-13(20)9-7-12/h2-9,11,24H,10H2,1H3,(H2,21,23).
What are the key properties of 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea?
1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea has a molecular weight of 436.94 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-hydroxyurea is sourced from PubChem (CID 22505163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).