1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea

C19H16N4O4S — CID 9256687

IUPAC1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C19H16N4O4S/c1-26-16-7-3-5-14(11-16)21-19(28)22-20-12-17-8-9-18(27-17)13-4-2-6-15(10-13)23(24)25/h2-12H,1H3,(H2,21,22,28)/b20-12-
InChIKeyXKAGRRCFDFLBTE-NDENLUEZSA-N
MW396.43 g/mol
LogP4.18
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea

1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 9256687) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID9256687
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C19H16N4O4S/c1-26-16-7-3-5-14(11-16)21-19(28)22-20-12-17-8-9-18(27-17)13-4-2-6-15(10-13)23(24)25/h2-12H,1H3,(H2,21,22,28)/b20-12-
InChIKeyXKAGRRCFDFLBTE-NDENLUEZSA-N
XLogP4.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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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Related Compounds

1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 2725401
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N-(3,4-dimethylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 94837456
N-(4-methylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 6871551
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
CID 9256249
1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 7930544
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
CID 133169510
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657665

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea (CID 9256687) is 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is COc1cccc(NC(=S)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is XKAGRRCFDFLBTE-NDENLUEZSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-26-16-7-3-5-14(11-16)21-19(28)22-20-12-17-8-9-18(27-17)13-4-2-6-15(10-13)23(24)25/h2-12H,1H3,(H2,21,22,28)/b20-12-.
What are the key properties of 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 396.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 9256687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).