1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea

C18H23N3OS — CID 139431879

IUPAC1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C18H23N3OS/c1-5-19-17(23)21-20-12-15-10-11-16(22-15)13-6-8-14(9-7-13)18(2,3)4/h6-12H,5H2,1-4H3,(H2,19,21,23)/b20-12+
InChIKeyFDXAETSJOUEJSL-UDWIEESQSA-N
MW329.47 g/mol
LogP4.06
Rot. Bonds4

About 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea

1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea (PubChem CID 139431879) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
PubChem CID139431879
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C18H23N3OS/c1-5-19-17(23)21-20-12-15-10-11-16(22-15)13-6-8-14(9-7-13)18(2,3)4/h6-12H,5H2,1-4H3,(H2,19,21,23)/b20-12+
InChIKeyFDXAETSJOUEJSL-UDWIEESQSA-N
XLogP4.06
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.06
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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Related Compounds

1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
CID 74279058
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
1-ethyl-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392217
methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine
CID 161415215
methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate
CID 3490269
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 25251554
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3475419
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636
1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 76572681

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea (CID 139431879) is 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(-c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea?
The InChIKey is FDXAETSJOUEJSL-UDWIEESQSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-5-19-17(23)21-20-12-15-10-11-16(22-15)13-6-8-14(9-7-13)18(2,3)4/h6-12H,5H2,1-4H3,(H2,19,21,23)/b20-12+.
What are the key properties of 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea?
1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea has a molecular weight of 329.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 139431879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).