1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea

C13H14N4OS — CID 44531844

IUPAC1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCC(=NNC(=S)NCc1ccco1)c1ccccn1
InChIInChI=1S/C13H14N4OS/c1-10(12-6-2-3-7-14-12)16-17-13(19)15-9-11-5-4-8-18-11/h2-8H,9H2,1H3,(H2,15,17,19)
InChIKeyFSEGUEKMHJBVKH-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.06
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea

1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea (PubChem CID 44531844) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
PubChem CID44531844
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCC(=NNC(=S)NCc1ccco1)c1ccccn1
InChIInChI=1S/C13H14N4OS/c1-10(12-6-2-3-7-14-12)16-17-13(19)15-9-11-5-4-8-18-11/h2-8H,9H2,1H3,(H2,15,17,19)
InChIKeyFSEGUEKMHJBVKH-UHFFFAOYSA-N
XLogP2.06
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-(1-pyridin-2-ylethylideneamino)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea (CID 44531844) is 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea is CC(=NNC(=S)NCc1ccco1)c1ccccn1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The InChIKey is FSEGUEKMHJBVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-10(12-6-2-3-7-14-12)16-17-13(19)15-9-11-5-4-8-18-11/h2-8H,9H2,1H3,(H2,15,17,19).
What are the key properties of 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea has a molecular weight of 274.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea is sourced from PubChem (CID 44531844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).