1-(furan-2-ylmethyl)-3-phenylthiourea

C12H12N2OS — CID 689750

IUPAC1-(furan-2-ylmethyl)-3-phenylthiourea
SMILESS=C(NCc1ccco1)Nc1ccccc1
InChIInChI=1S/C12H12N2OS/c16-12(13-9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14,16)
InChIKeyRJZAQQXEFJDQTR-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.77
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-phenylthiourea

1-(furan-2-ylmethyl)-3-phenylthiourea (PubChem CID 689750) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-phenylthiourea
PubChem CID689750
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-(furan-2-ylmethyl)-3-phenylthiourea
SMILESS=C(NCc1ccco1)Nc1ccccc1
InChIInChI=1S/C12H12N2OS/c16-12(13-9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14,16)
InChIKeyRJZAQQXEFJDQTR-UHFFFAOYSA-N
XLogP2.77
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.77
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-phenylthiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-phenylthiourea (CID 689750) is 1-(furan-2-ylmethyl)-3-phenylthiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-phenylthiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-phenylthiourea is S=C(NCc1ccco1)Nc1ccccc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-phenylthiourea?
The InChIKey is RJZAQQXEFJDQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c16-12(13-9-11-7-4-8-15-11)14-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14,16).
What are the key properties of 1-(furan-2-ylmethyl)-3-phenylthiourea?
1-(furan-2-ylmethyl)-3-phenylthiourea has a molecular weight of 232.31 g/mol, XLogP of 2.77, 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-phenylthiourea is sourced from PubChem (CID 689750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).