1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea

C12H16N4O4S — CID 110508738

IUPAC1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc([N+](=O)[O-])c(OC)cc1OC
InChIInChI=1S/C12H16N4O4S/c1-4-13-12(21)15-14-7-8-5-9(16(17)18)11(20-3)6-10(8)19-2/h5-7H,4H2,1-3H3,(H2,13,15,21)/b14-7+
InChIKeyHPOKANODFLDUQY-VGOFMYFVSA-N
MW312.35 g/mol
LogP1.43
Rot. Bonds6

About 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea (PubChem CID 110508738) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
PubChem CID110508738
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc([N+](=O)[O-])c(OC)cc1OC
InChIInChI=1S/C12H16N4O4S/c1-4-13-12(21)15-14-7-8-5-9(16(17)18)11(20-3)6-10(8)19-2/h5-7H,4H2,1-3H3,(H2,13,15,21)/b14-7+
InChIKeyHPOKANODFLDUQY-VGOFMYFVSA-N
XLogP1.43
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.43
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

1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6269940
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 137066759
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
2-anilino-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 126393565
4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3330849
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea (CID 110508738) is 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1cc([N+](=O)[O-])c(OC)cc1OC.
What is the InChIKey of 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is HPOKANODFLDUQY-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-4-13-12(21)15-14-7-8-5-9(16(17)18)11(20-3)6-10(8)19-2/h5-7H,4H2,1-3H3,(H2,13,15,21)/b14-7+.
What are the key properties of 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 312.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 110508738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).