1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea

C17H17N5O6S — CID 126375833

IUPAC1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17N5O6S/c1-3-18-17(29)20-19-10-11-4-6-15(16(8-11)27-2)28-14-7-5-12(21(23)24)9-13(14)22(25)26/h4-10H,3H2,1-2H3,(H2,18,20,29)/b19-10-
InChIKeyDULFELVBNJOTOR-GRSHGNNSSA-N
MW419.42 g/mol
LogP3.12
Rot. Bonds8

About 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea (PubChem CID 126375833) has the molecular formula C17H17N5O6S and a molecular weight of 419.42 g/mol. Its IUPAC name is 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
PubChem CID126375833
Molecular FormulaC17H17N5O6S
Molecular Weight419.42 g/mol
Exact Mass419.09
IUPAC Name1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H17N5O6S/c1-3-18-17(29)20-19-10-11-4-6-15(16(8-11)27-2)28-14-7-5-12(21(23)24)9-13(14)22(25)26/h4-10H,3H2,1-2H3,(H2,18,20,29)/b19-10-
InChIKeyDULFELVBNJOTOR-GRSHGNNSSA-N
XLogP3.12
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-(4-methylanilino)acetamide
CID 41285235
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 4520832
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
2-(3,4-dimethylphenoxy)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 71950693
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 3381074
2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 5336629
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126215968
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 4176565

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea (CID 126375833) is 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is DULFELVBNJOTOR-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H17N5O6S/c1-3-18-17(29)20-19-10-11-4-6-15(16(8-11)27-2)28-14-7-5-12(21(23)24)9-13(14)22(25)26/h4-10H,3H2,1-2H3,(H2,18,20,29)/b19-10-.
What are the key properties of 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 419.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 126375833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).