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

C14H14N4O4S — CID 9176284

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H14N4O4S/c1-21-11-4-2-10(3-5-11)8-15-14(23)17-16-9-12-6-7-13(22-12)18(19)20/h2-7,9H,8H2,1H3,(H2,15,17,23)/b16-9-
InChIKeyCUWRBWSJCBWLLL-SXGWCWSVSA-N
MW334.36 g/mol
LogP2.19
Rot. Bonds6

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

1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea (PubChem CID 9176284) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
PubChem CID9176284
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H14N4O4S/c1-21-11-4-2-10(3-5-11)8-15-14(23)17-16-9-12-6-7-13(22-12)18(19)20/h2-7,9H,8H2,1H3,(H2,15,17,23)/b16-9-
InChIKeyCUWRBWSJCBWLLL-SXGWCWSVSA-N
XLogP2.19
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.19
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-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
CID 9176344
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9393747
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784734
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
2-hydroxy-4-methoxy-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 126396561
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176381
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176241

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea (CID 9176284) is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea is COc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The InChIKey is CUWRBWSJCBWLLL-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-21-11-4-2-10(3-5-11)8-15-14(23)17-16-9-12-6-7-13(22-12)18(19)20/h2-7,9H,8H2,1H3,(H2,15,17,23)/b16-9-.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea has a molecular weight of 334.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 9176284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).