1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

C20H18N4O3S — CID 7930544

IUPAC1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESCc1cccc(C)c1NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H18N4O3S/c1-13-4-3-5-14(2)19(13)22-20(28)23-21-12-17-10-11-18(27-17)15-6-8-16(9-7-15)24(25)26/h3-12H,1-2H3,(H2,22,23,28)/b21-12-
InChIKeyFIMCWUYIFJLFCF-MTJSOVHGSA-N
MW394.46 g/mol
LogP4.79
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 7930544) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID7930544
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESCc1cccc(C)c1NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H18N4O3S/c1-13-4-3-5-14(2)19(13)22-20(28)23-21-12-17-10-11-18(27-17)15-6-8-16(9-7-15)24(25)26/h3-12H,1-2H3,(H2,22,23,28)/b21-12-
InChIKeyFIMCWUYIFJLFCF-MTJSOVHGSA-N
XLogP4.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-ethyl-6-methyl-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 14956043
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 9176171
1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 2725401
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
CID 7930371
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 9256687
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
3-iodo-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846761
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea (CID 7930544) is 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is Cc1cccc(C)c1NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is FIMCWUYIFJLFCF-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-4-3-5-14(2)19(13)22-20(28)23-21-12-17-10-11-18(27-17)15-6-8-16(9-7-15)24(25)26/h3-12H,1-2H3,(H2,22,23,28)/b21-12-.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 394.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 7930544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).