1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea

C12H12N2O2S2 — CID 19780480

IUPAC1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea
SMILESNC(=O)N(O)Cc1csc(Sc2ccccc2)c1
InChIInChI=1S/C12H12N2O2S2/c13-12(15)14(16)7-9-6-11(17-8-9)18-10-4-2-1-3-5-10/h1-6,8,16H,7H2,(H2,13,15)
InChIKeyAKTHRSWQZKYHAI-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.17
Rot. Bonds4

About 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea

1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea (PubChem CID 19780480) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea
PubChem CID19780480
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea
SMILESNC(=O)N(O)Cc1csc(Sc2ccccc2)c1
InChIInChI=1S/C12H12N2O2S2/c13-12(15)14(16)7-9-6-11(17-8-9)18-10-4-2-1-3-5-10/h1-6,8,16H,7H2,(H2,13,15)
InChIKeyAKTHRSWQZKYHAI-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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Related Compounds

N-[1-(5-benzylthien-2-yl)ethyl]-N-hydroxyurea
CID 10660093
N-hydroxy-N-{[3-(phenylthio)thien-2-yl]methyl}urea
CID 10707895
N-hydroxy-N-[1-(5-phenylthien-2-yl)ethyl]urea
CID 10801450
1-Benzyl-3-(thiophen-2-ylmethyl)urea
CID 858197
N-hydroxy-N-(1-thieno[2,3-b]thien-2-ylethyl)urea
CID 10538130
N-[1-(2,2''-bithien-5-yl)ethyl]-N-hydroxyurea
CID 10754395
N-hydroxy-N-(1-{5-[(E)-2-phenylvinyl]thien-2-yl}ethyl)urea
CID 44301906
N-hydroxy-N-({5-[(E)-2-thien-2-ylvinyl]thien-2-yl}methyl)urea
CID 44302302
N-hydroxy-N-[(3-methylthien-2-yl)methyl]urea
CID 10511759
N-hydroxy-N-{[4-(phenylthio)thien-2-yl]methyl}urea
CID 10564723
N-[1-(2,5-dimethylthien-3-yl)ethyl]-N-hydroxyurea
CID 10680149
N-hydroxy-N-(1-thien-2-ylethyl)urea
CID 10726208

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea?
The IUPAC name of 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea (CID 19780480) is 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea?
The canonical SMILES for 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea is NC(=O)N(O)Cc1csc(Sc2ccccc2)c1.
What is the InChIKey of 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea?
The InChIKey is AKTHRSWQZKYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c13-12(15)14(16)7-9-6-11(17-8-9)18-10-4-2-1-3-5-10/h1-6,8,16H,7H2,(H2,13,15).
What are the key properties of 1-hydroxy-1-[(5-phenylsulfanylthiophen-3-yl)methyl]urea?
1-hydroxy-1-[(5-phenylsulfanylthiophen-3-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-[(5-phenylsulfanylthiophen-3-yl)methyl]urea is sourced from PubChem (CID 19780480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).