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

C19H16N4O3S — CID 6875411

IUPAC1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESCc1ccc(-c2ccc(/C=N/NC(=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)/b20-12+
InChIKeyRLFLRGASSZBQCT-UDWIEESQSA-N
MW380.43 g/mol
LogP4.48
Rot. Bonds5

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

1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea (PubChem CID 6875411) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
PubChem CID6875411
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
SMILESCc1ccc(-c2ccc(/C=N/NC(=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)/b20-12+
InChIKeyRLFLRGASSZBQCT-UDWIEESQSA-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

[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 5333106
1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 9564164
2-(1-(Benzofuran-2-yl)ethylidene)-N-(3-nitrophenyl)hydrazinecarbothioamide (3k)
CID 91937795
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 137639464
N1-(3-fluorophenyl)-2-{[5-(3-nitrophenyl)-2-furyl]methylidene}hydrazine-1-carbothioamide
CID 9566140
2-(1-(Benzofuran-2-yl)ethylidene)-N-(4-nitrophenyl)hydrazinecarbothioamide (3l)
CID 91937796
4-({[5-(3-nitrophenyl)-2-furyl]methylene}amino)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 5335480
(E)-N-allyl-2-((5-(3-nitrophenyl)furan-2-yl)methylene)hydrazinecarbothioamide
CID 6868811
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9565758
2-nitro-1-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
CID 135501438
N1-(tert-butyl)-2-{[5-(4-nitrophenyl)-2-furyl]methylidene}hydrazine-1-carbothioamide
CID 5365184
4-{[(5-{2-nitrophenyl}-2-furyl)methylene]amino}-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6871313

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea (CID 6875411) is 1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea is Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is RLFLRGASSZBQCT-UDWIEESQSA-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)/b20-12+.
What are the key properties of 1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[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-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6875411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).