1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea

C8H9N3O2S — CID 4539618

IUPAC1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea
SMILESCNC(=S)NN=CC(=O)c1ccco1
InChIInChI=1S/C8H9N3O2S/c1-9-8(14)11-10-5-6(12)7-3-2-4-13-7/h2-5H,1H3,(H2,9,11,14)
InChIKeyFFASFUKLCSSWPT-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.54
Rot. Bonds3

About 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea

1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea (PubChem CID 4539618) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea
PubChem CID4539618
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea
SMILESCNC(=S)NN=CC(=O)c1ccco1
InChIInChI=1S/C8H9N3O2S/c1-9-8(14)11-10-5-6(12)7-3-2-4-13-7/h2-5H,1H3,(H2,9,11,14)
InChIKeyFFASFUKLCSSWPT-UHFFFAOYSA-N
XLogP0.54
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.54
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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Related Compounds

1-[(Z)-[(2E)-1-(furan-2-yl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 167361148
1-[(Z)-furan-2-ylmethylideneamino]-3-methylthiourea
CID 5423286
(E,4E)-2,3-dibromo-4-(furan-2-carbonylhydrazinylidene)but-2-enoic acid
CID 92801215
N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]furan-2-carboxamide
CID 7406194
N-[(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide
CID 668435
(E)-3-(tert-butylamino)-1-(furan-2-yl)prop-2-en-1-one
CID 23591129
(Z)-1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 92909359
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
N-(diaminomethylideneamino)furan-2-carboxamide
CID 15761647
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
N-[(Z)-[3-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]furan-2-carboxamide
CID 135816538
N-[(Z)-(1,5-dimethylpyrrol-2-yl)methylideneamino]furan-2-carboxamide
CID 50855634

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea (CID 4539618) is 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea is CNC(=S)NN=CC(=O)c1ccco1.
What is the InChIKey of 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea?
The InChIKey is FFASFUKLCSSWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-9-8(14)11-10-5-6(12)7-3-2-4-13-7/h2-5H,1H3,(H2,9,11,14).
What are the key properties of 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea?
1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea has a molecular weight of 211.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(furan-2-yl)-2-oxoethylidene]amino]-3-methylthiourea is sourced from PubChem (CID 4539618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).