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

C13H14N2OS — CID 4604028

IUPAC1-benzyl-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccccc1)NCc1ccco1
InChIInChI=1S/C13H14N2OS/c17-13(15-10-12-7-4-8-16-12)14-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,14,15,17)
InChIKeyVFLJMXAJZZTHFU-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.44
Rot. Bonds4

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

1-benzyl-3-(furan-2-ylmethyl)thiourea (PubChem CID 4604028) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-benzyl-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(furan-2-ylmethyl)thiourea
PubChem CID4604028
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-benzyl-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccccc1)NCc1ccco1
InChIInChI=1S/C13H14N2OS/c17-13(15-10-12-7-4-8-16-12)14-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,14,15,17)
InChIKeyVFLJMXAJZZTHFU-UHFFFAOYSA-N
XLogP2.44
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 18116
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CID 689750
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CID 3034210
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CID 732131
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CID 951189
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CID 2725444
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CID 3546592
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(furan-2-ylmethyl)thiourea (CID 4604028) is 1-benzyl-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccccc1)NCc1ccco1.
What is the InChIKey of 1-benzyl-3-(furan-2-ylmethyl)thiourea?
The InChIKey is VFLJMXAJZZTHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c17-13(15-10-12-7-4-8-16-12)14-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,14,15,17).
What are the key properties of 1-benzyl-3-(furan-2-ylmethyl)thiourea?
1-benzyl-3-(furan-2-ylmethyl)thiourea has a molecular weight of 246.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 4604028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).