1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

C17H17FN4O4S — CID 8871045

IUPAC1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCOc1cc(/C=N\NC(=S)NCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17FN4O4S/c1-25-15-7-12(14(22(23)24)8-16(15)26-2)10-20-21-17(27)19-9-11-3-5-13(18)6-4-11/h3-8,10H,9H2,1-2H3,(H2,19,21,27)/b20-10-
InChIKeyVOMGPCNSFWZNKS-JMIUGGIZSA-N
MW392.41 g/mol
LogP2.75
Rot. Bonds7

About 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 8871045) has the molecular formula C17H17FN4O4S and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID8871045
Molecular FormulaC17H17FN4O4S
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCOc1cc(/C=N\NC(=S)NCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17FN4O4S/c1-25-15-7-12(14(22(23)24)8-16(15)26-2)10-20-21-17(27)19-9-11-3-5-13(18)6-4-11/h3-8,10H,9H2,1-2H3,(H2,19,21,27)/b20-10-
InChIKeyVOMGPCNSFWZNKS-JMIUGGIZSA-N
XLogP2.75
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (CID 8871045) is 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is COc1cc(/C=N\NC(=S)NCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is VOMGPCNSFWZNKS-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H17FN4O4S/c1-25-15-7-12(14(22(23)24)8-16(15)26-2)10-20-21-17(27)19-9-11-3-5-13(18)6-4-11/h3-8,10H,9H2,1-2H3,(H2,19,21,27)/b20-10-.
What are the key properties of 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 392.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 8871045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).