1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea

C8H12N2O3S — CID 19780487

IUPAC1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea
SMILESCC(c1ccsc1)N(O)C(=O)N(C)O
InChIInChI=1S/C8H12N2O3S/c1-6(7-3-4-14-5-7)10(13)8(11)9(2)12/h3-6,12-13H,1-2H3
InChIKeyITXMTPMGWILZKO-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.94
Rot. Bonds2

About 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea

1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea (PubChem CID 19780487) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea
PubChem CID19780487
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea
SMILESCC(c1ccsc1)N(O)C(=O)N(C)O
InChIInChI=1S/C8H12N2O3S/c1-6(7-3-4-14-5-7)10(13)8(11)9(2)12/h3-6,12-13H,1-2H3
InChIKeyITXMTPMGWILZKO-UHFFFAOYSA-N
XLogP1.94
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.94
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 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea?
The IUPAC name of 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea (CID 19780487) is 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea?
The canonical SMILES for 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea is CC(c1ccsc1)N(O)C(=O)N(C)O.
What is the InChIKey of 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea?
The InChIKey is ITXMTPMGWILZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-6(7-3-4-14-5-7)10(13)8(11)9(2)12/h3-6,12-13H,1-2H3.
What are the key properties of 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea?
1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea has a molecular weight of 216.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-1-methyl-3-(1-thiophen-3-ylethyl)urea is sourced from PubChem (CID 19780487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).