1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea

C10H12N4O2S — CID 7454324

IUPAC1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O2S/c1-2-11-10(17)13-12-7-8-3-5-9(6-4-8)14(15)16/h3-7H,2H2,1H3,(H2,11,13,17)/b12-7+
InChIKeyGLPPPSGIOPOESR-KPKJPENVSA-N
MW252.30 g/mol
LogP1.41
Rot. Bonds4

About 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea

1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea (PubChem CID 7454324) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
PubChem CID7454324
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O2S/c1-2-11-10(17)13-12-7-8-3-5-9(6-4-8)14(15)16/h3-7H,2H2,1H3,(H2,11,13,17)/b12-7+
InChIKeyGLPPPSGIOPOESR-KPKJPENVSA-N
XLogP1.41
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea (CID 7454324) is 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
The InChIKey is GLPPPSGIOPOESR-KPKJPENVSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-2-11-10(17)13-12-7-8-3-5-9(6-4-8)14(15)16/h3-7H,2H2,1H3,(H2,11,13,17)/b12-7+.
What are the key properties of 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 252.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 7454324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).