1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea

C14H14N2O2S — CID 863535

IUPAC1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C14H14N2O2S/c1-10(17)11-4-6-12(7-5-11)16-14(19)15-9-13-3-2-8-18-13/h2-8H,9H2,1H3,(H2,15,16,19)
InChIKeyXXCQIBQBKMXHAP-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.97
Rot. Bonds4

About 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea

1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 863535) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID863535
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C14H14N2O2S/c1-10(17)11-4-6-12(7-5-11)16-14(19)15-9-13-3-2-8-18-13/h2-8H,9H2,1H3,(H2,15,16,19)
InChIKeyXXCQIBQBKMXHAP-UHFFFAOYSA-N
XLogP2.97
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea (CID 863535) is 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea is CC(=O)c1ccc(NC(=S)NCc2ccco2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is XXCQIBQBKMXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10(17)11-4-6-12(7-5-11)16-14(19)15-9-13-3-2-8-18-13/h2-8H,9H2,1H3,(H2,15,16,19).
What are the key properties of 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea?
1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 274.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 863535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).