1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

C18H19N5O4S — CID 126206183

IUPAC1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OCC)c1
InChIInChI=1S/C18H19N5O4S/c1-3-9-19-18(28)22-21-11-13-5-7-15(16(10-13)26-4-2)27-17-8-6-14(12-20-17)23(24)25/h3,5-8,10-12H,1,4,9H2,2H3,(H2,19,22,28)/b21-11+
InChIKeyGCCPNVWBHLFFLP-SRZZPIQSSA-N
MW401.45 g/mol
LogP3.16
Rot. Bonds9

About 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 126206183) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID126206183
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OCC)c1
InChIInChI=1S/C18H19N5O4S/c1-3-9-19-18(28)22-21-11-13-5-7-15(16(10-13)26-4-2)27-17-8-6-14(12-20-17)23(24)25/h3,5-8,10-12H,1,4,9H2,2H3,(H2,19,22,28)/b21-11+
InChIKeyGCCPNVWBHLFFLP-SRZZPIQSSA-N
XLogP3.16
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126215968
1-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
CID 737857
1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110341327
1-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6879460
1-[(E)-[3-ethoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 110339000
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126217803
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126205804
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
N-[(Z)-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 124544835

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 126206183) is 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OCC)c1.
What is the InChIKey of 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is GCCPNVWBHLFFLP-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-3-9-19-18(28)22-21-11-13-5-7-15(16(10-13)26-4-2)27-17-8-6-14(12-20-17)23(24)25/h3,5-8,10-12H,1,4,9H2,2H3,(H2,19,22,28)/b21-11+.
What are the key properties of 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 401.45 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 126206183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).