1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea

C13H16N4O4S — CID 135552113

IUPAC1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cc(OCC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4S/c1-3-5-14-13(22)16-15-8-9-6-10(17(19)20)12(18)11(7-9)21-4-2/h3,6-8,18H,1,4-5H2,2H3,(H2,14,16,22)/b15-8+
InChIKeyDJVQTSULYOLUNP-OVCLIPMQSA-N
MW324.36 g/mol
LogP1.68
Rot. Bonds7

About 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 135552113) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID135552113
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cc(OCC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4S/c1-3-5-14-13(22)16-15-8-9-6-10(17(19)20)12(18)11(7-9)21-4-2/h3,6-8,18H,1,4-5H2,2H3,(H2,14,16,22)/b15-8+
InChIKeyDJVQTSULYOLUNP-OVCLIPMQSA-N
XLogP1.68
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate
CID 135401288
[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 135460439
4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135433345
[(4-Hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 4834395
2-(3,4-Dihydroxy-5-nitrobenzylidene)hydrazine-1-carbothioamide
CID 168534116
1-[[3-Methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4401838
2-Ethoxy-6-nitro-4-[[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenol
CID 5188884
1-[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6090957
4-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 8154398
4-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 8156753
4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 8871056
2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
CID 9358914

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea (CID 135552113) is 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cc(OCC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is DJVQTSULYOLUNP-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-3-5-14-13(22)16-15-8-9-6-10(17(19)20)12(18)11(7-9)21-4-2/h3,6-8,18H,1,4-5H2,2H3,(H2,14,16,22)/b15-8+.
What are the key properties of 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 324.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135552113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).