1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea

C13H12N4O3S — CID 5418895

IUPAC1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
SMILESCc1ccc(NC(=S)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H12N4O3S/c1-9-2-4-10(5-3-9)15-13(21)16-14-8-11-6-7-12(20-11)17(18)19/h2-8H,1H3,(H2,15,16,21)/b14-8-
InChIKeyUGRRTVDSIGJRQI-ZSOIEALJSA-N
MW304.33 g/mol
LogP2.82
Rot. Bonds4

About 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea

1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea (PubChem CID 5418895) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
PubChem CID5418895
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
SMILESCc1ccc(NC(=S)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H12N4O3S/c1-9-2-4-10(5-3-9)15-13(21)16-14-8-11-6-7-12(20-11)17(18)19/h2-8H,1H3,(H2,15,16,21)/b14-8-
InChIKeyUGRRTVDSIGJRQI-ZSOIEALJSA-N
XLogP2.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.82
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

1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9122056
N-(2,5-dimethylphenyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]butanediamide
CID 3289301
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081
1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea
CID 102575707
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 6875630

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea (CID 5418895) is 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea is Cc1ccc(NC(=S)N/N=C\c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The InChIKey is UGRRTVDSIGJRQI-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-9-2-4-10(5-3-9)15-13(21)16-14-8-11-6-7-12(20-11)17(18)19/h2-8H,1H3,(H2,15,16,21)/b14-8-.
What are the key properties of 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea has a molecular weight of 304.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 5418895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).