1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea

C14H15N3OS — CID 5331470

IUPAC1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccco1
InChIInChI=1S/C14H15N3OS/c1-10-5-3-6-12(9-10)15-14(19)17-16-11(2)13-7-4-8-18-13/h3-9H,1-2H3,(H2,15,17,19)/b16-11+
InChIKeyYXBMEJZXEJQXFN-LFIBNONCSA-N
MW273.36 g/mol
LogP3.30
Rot. Bonds3

About 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea

1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 5331470) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID5331470
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccco1
InChIInChI=1S/C14H15N3OS/c1-10-5-3-6-12(9-10)15-14(19)17-16-11(2)13-7-4-8-18-13/h3-9H,1-2H3,(H2,15,17,19)/b16-11+
InChIKeyYXBMEJZXEJQXFN-LFIBNONCSA-N
XLogP3.30
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea (CID 5331470) is 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea is C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccco1.
What is the InChIKey of 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is YXBMEJZXEJQXFN-LFIBNONCSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-10-5-3-6-12(9-10)15-14(19)17-16-11(2)13-7-4-8-18-13/h3-9H,1-2H3,(H2,15,17,19)/b16-11+.
What are the key properties of 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 273.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 5331470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).