1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea

C19H16N4O3S — CID 1209484

IUPAC1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESCc1ccc(-c2ccc(C=NNC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O3S/c1-13-7-8-14(11-17(13)23(24)25)18-10-9-16(26-18)12-20-22-19(27)21-15-5-3-2-4-6-15/h2-12H,1H3,(H2,21,22,27)
InChIKeyRLFLRGASSZBQCT-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.48
Rot. Bonds5

About 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea

1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea (PubChem CID 1209484) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
PubChem CID1209484
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESCc1ccc(-c2ccc(C=NNC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O3S/c1-13-7-8-14(11-17(13)23(24)25)18-10-9-16(26-18)12-20-22-19(27)21-15-5-3-2-4-6-15/h2-12H,1H3,(H2,21,22,27)
InChIKeyRLFLRGASSZBQCT-UHFFFAOYSA-N
XLogP4.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.48
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-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 17245307
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
CID 126183671
1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 2725401
1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 7930544
2-(4-fluoroanilino)-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126347116
1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 9256687
N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 26368133
5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 96869284
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
1-(2-methoxyphenyl)-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 17245724

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea (CID 1209484) is 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea is Cc1ccc(-c2ccc(C=NNC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is RLFLRGASSZBQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-13-7-8-14(11-17(13)23(24)25)18-10-9-16(26-18)12-20-22-19(27)21-15-5-3-2-4-6-15/h2-12H,1H3,(H2,21,22,27).
What are the key properties of 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 380.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 1209484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).