1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea

C13H14N2OS — CID 694026

IUPAC1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCc1ccco1
InChIInChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17)
InChIKeyMHRQBOZRJSWRDY-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.07
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea

1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea (PubChem CID 694026) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
PubChem CID694026
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCc1ccco1
InChIInChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17)
InChIKeyMHRQBOZRJSWRDY-UHFFFAOYSA-N
XLogP3.07
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea (CID 694026) is 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea?
The InChIKey is MHRQBOZRJSWRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17).
What are the key properties of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea?
1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea has a molecular weight of 246.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 694026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).