1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea

C15H22N4O4S — CID 110508698

IUPAC1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
SMILESCCCCOc1c(OC)cc(/C=N/NC(=S)NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4S/c1-4-6-7-23-14-12(19(20)21)8-11(9-13(14)22-3)10-17-18-15(24)16-5-2/h8-10H,4-7H2,1-3H3,(H2,16,18,24)/b17-10+
InChIKeyAIKLGVKDXZVZDR-LICLKQGHSA-N
MW354.43 g/mol
LogP2.60
Rot. Bonds9

About 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea (PubChem CID 110508698) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
PubChem CID110508698
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
SMILESCCCCOc1c(OC)cc(/C=N/NC(=S)NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4S/c1-4-6-7-23-14-12(19(20)21)8-11(9-13(14)22-3)10-17-18-15(24)16-5-2/h8-10H,4-7H2,1-3H3,(H2,16,18,24)/b17-10+
InChIKeyAIKLGVKDXZVZDR-LICLKQGHSA-N
XLogP2.60
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 110509500
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506874
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide
CID 110506854
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110515753
2-amino-N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511371

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea (CID 110508698) is 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea is CCCCOc1c(OC)cc(/C=N/NC(=S)NCC)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is AIKLGVKDXZVZDR-LICLKQGHSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-4-6-7-23-14-12(19(20)21)8-11(9-13(14)22-3)10-17-18-15(24)16-5-2/h8-10H,4-7H2,1-3H3,(H2,16,18,24)/b17-10+.
What are the key properties of 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 354.43 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 110508698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).