1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea

C12H13N3OS — CID 3342641

IUPAC1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C12H13N3OS/c1-9-4-2-6-11(14-9)15-12(17)13-8-10-5-3-7-16-10/h2-7H,8H2,1H3,(H2,13,14,15,17)
InChIKeyDTMHRJCHFFJPMM-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.47
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea

1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 3342641) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID3342641
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C12H13N3OS/c1-9-4-2-6-11(14-9)15-12(17)13-8-10-5-3-7-16-10/h2-7H,8H2,1H3,(H2,13,14,15,17)
InChIKeyDTMHRJCHFFJPMM-UHFFFAOYSA-N
XLogP2.47
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.47
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-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea (CID 3342641) is 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is DTMHRJCHFFJPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-9-4-2-6-11(14-9)15-12(17)13-8-10-5-3-7-16-10/h2-7H,8H2,1H3,(H2,13,14,15,17).
What are the key properties of 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea?
1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 247.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3342641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).