1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea

C19H22N4O4S — CID 5499334

IUPAC1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C19H22N4O4S/c1-4-20-19(28)22-21-11-14-5-8-18(26-3)15(10-14)12-27-16-6-7-17(23(24)25)13(2)9-16/h5-11H,4,12H2,1-3H3,(H2,20,22,28)/b21-11-
InChIKeyAYKWHKFNXMYPCO-NHDPSOOVSA-N
MW402.48 g/mol
LogP3.31
Rot. Bonds8

About 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea

1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea (PubChem CID 5499334) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea
PubChem CID5499334
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C19H22N4O4S/c1-4-20-19(28)22-21-11-14-5-8-18(26-3)15(10-14)12-27-16-6-7-17(23(24)25)13(2)9-16/h5-11H,4,12H2,1-3H3,(H2,20,22,28)/b21-11-
InChIKeyAYKWHKFNXMYPCO-NHDPSOOVSA-N
XLogP3.31
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.31
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

N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 6874430
N-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 6163853
N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 6867570
2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide
CID 1417305
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6036054

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea (CID 5499334) is 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea is CCNC(=S)N/N=C\c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is AYKWHKFNXMYPCO-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-20-19(28)22-21-11-14-5-8-18(26-3)15(10-14)12-27-16-6-7-17(23(24)25)13(2)9-16/h5-11H,4,12H2,1-3H3,(H2,20,22,28)/b21-11-.
What are the key properties of 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea?
1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 402.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5499334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).