1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea

C17H18N4O3S — CID 5370019

IUPAC1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
SMILESCCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N4O3S/c1-2-24-16-9-5-13(6-10-16)11-18-17(25)20-19-12-14-3-7-15(8-4-14)21(22)23/h3-10,12H,2,11H2,1H3,(H2,18,20,25)/b19-12-
InChIKeyWXSHPHXNOQKEAH-UNOMPAQXSA-N
MW358.42 g/mol
LogP2.99
Rot. Bonds7

About 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea

1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea (PubChem CID 5370019) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
PubChem CID5370019
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
SMILESCCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N4O3S/c1-2-24-16-9-5-13(6-10-16)11-18-17(25)20-19-12-14-3-7-15(8-4-14)21(22)23/h3-10,12H,2,11H2,1H3,(H2,18,20,25)/b19-12-
InChIKeyWXSHPHXNOQKEAH-UNOMPAQXSA-N
XLogP2.99
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea (CID 5370019) is 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea is CCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The InChIKey is WXSHPHXNOQKEAH-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-2-24-16-9-5-13(6-10-16)11-18-17(25)20-19-12-14-3-7-15(8-4-14)21(22)23/h3-10,12H,2,11H2,1H3,(H2,18,20,25)/b19-12-.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 358.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 5370019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).