1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea

C13H14N4O3S — CID 46225748

IUPAC1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/C=C/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H14N4O3S/c1-2-9-14-13(21)16-15-10-5-3-4-6-11-7-8-12(20-11)17(18)19/h2-8,10H,1,9H2,(H2,14,16,21)/b5-3+,6-4+,15-10+
InChIKeyBGCUXIGTJFSEAB-WNNXUVENSA-N
MW306.35 g/mol
LogP2.39
Rot. Bonds7

About 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea

1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea (PubChem CID 46225748) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea
PubChem CID46225748
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/C=C/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H14N4O3S/c1-2-9-14-13(21)16-15-10-5-3-4-6-11-7-8-12(20-11)17(18)19/h2-8,10H,1,9H2,(H2,14,16,21)/b5-3+,6-4+,15-10+
InChIKeyBGCUXIGTJFSEAB-WNNXUVENSA-N
XLogP2.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]oxamide
CID 23424395
5-nitro-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]furan-2-carboxamide
CID 23424385
bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)
CID 11982845
N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
CID 71086661
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284
3-(6-methoxy-3-pyridinyl)-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]prop-2-enamide
CID 54287634
4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide
CID 71086640
1-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9392340
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea (CID 46225748) is 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/C=C/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea?
The InChIKey is BGCUXIGTJFSEAB-WNNXUVENSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-9-14-13(21)16-15-10-5-3-4-6-11-7-8-12(20-11)17(18)19/h2-8,10H,1,9H2,(H2,14,16,21)/b5-3+,6-4+,15-10+.
What are the key properties of 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea?
1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea has a molecular weight of 306.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 46225748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).