[(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea

C13H13N3O2S — CID 10934672

IUPAC[(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea
SMILESCOc1ccccc1-c1ccc(/C=N/NC(N)=S)o1
InChIInChI=1S/C13H13N3O2S/c1-17-11-5-3-2-4-10(11)12-7-6-9(18-12)8-15-16-13(14)19/h2-8H,1H3,(H3,14,16,19)/b15-8+
InChIKeyMXKJCNFTIDZGTH-OVCLIPMQSA-N
MW275.33 g/mol
LogP2.12
Rot. Bonds4

About [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea

[(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 10934672) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID10934672
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name[(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea
SMILESCOc1ccccc1-c1ccc(/C=N/NC(N)=S)o1
InChIInChI=1S/C13H13N3O2S/c1-17-11-5-3-2-4-10(11)12-7-6-9(18-12)8-15-16-13(14)19/h2-8H,1H3,(H3,14,16,19)/b15-8+
InChIKeyMXKJCNFTIDZGTH-OVCLIPMQSA-N
XLogP2.12
TPSA72.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.12
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 [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea (CID 10934672) is [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea is COc1ccccc1-c1ccc(/C=N/NC(N)=S)o1.
What is the InChIKey of [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is MXKJCNFTIDZGTH-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-17-11-5-3-2-4-10(11)12-7-6-9(18-12)8-15-16-13(14)19/h2-8H,1H3,(H3,14,16,19)/b15-8+.
What are the key properties of [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea?
[(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 275.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(2-methoxyphenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 10934672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).