1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea

C15H14N4O3S — CID 6868811

IUPAC1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H14N4O3S/c1-2-8-16-15(23)18-17-10-13-6-7-14(22-13)11-4-3-5-12(9-11)19(20)21/h2-7,9-10H,1,8H2,(H2,16,18,23)/b17-10+
InChIKeyATRBCTXFHAKHQB-LICLKQGHSA-N
MW330.37 g/mol
LogP2.84
Rot. Bonds6

About 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea

1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6868811) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID6868811
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H14N4O3S/c1-2-8-16-15(23)18-17-10-13-6-7-14(22-13)11-4-3-5-12(9-11)19(20)21/h2-7,9-10H,1,8H2,(H2,16,18,23)/b17-10+
InChIKeyATRBCTXFHAKHQB-LICLKQGHSA-N
XLogP2.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.84
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea (CID 6868811) is 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is ATRBCTXFHAKHQB-LICLKQGHSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-2-8-16-15(23)18-17-10-13-6-7-14(22-13)11-4-3-5-12(9-11)19(20)21/h2-7,9-10H,1,8H2,(H2,16,18,23)/b17-10+.
What are the key properties of 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 330.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6868811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).