[(E)-1-(3-nitrophenyl)propylideneamino]thiourea

C10H12N4O2S — CID 25234549

IUPAC[(E)-1-(3-nitrophenyl)propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O2S/c1-2-9(12-13-10(11)17)7-4-3-5-8(6-7)14(15)16/h3-6H,2H2,1H3,(H3,11,13,17)/b12-9+
InChIKeyBTQZWQBDFKXQEG-FMIVXFBMSA-N
MW252.30 g/mol
LogP1.54
Rot. Bonds4

About [(E)-1-(3-nitrophenyl)propylideneamino]thiourea

[(E)-1-(3-nitrophenyl)propylideneamino]thiourea (PubChem CID 25234549) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is [(E)-1-(3-nitrophenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(3-nitrophenyl)propylideneamino]thiourea
PubChem CID25234549
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name[(E)-1-(3-nitrophenyl)propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O2S/c1-2-9(12-13-10(11)17)7-4-3-5-8(6-7)14(15)16/h3-6H,2H2,1H3,(H3,11,13,17)/b12-9+
InChIKeyBTQZWQBDFKXQEG-FMIVXFBMSA-N
XLogP1.54
TPSA93.55 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 ≤ 51.54
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 [(E)-1-(3-nitrophenyl)propylideneamino]thiourea?
The IUPAC name of [(E)-1-(3-nitrophenyl)propylideneamino]thiourea (CID 25234549) is [(E)-1-(3-nitrophenyl)propylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(3-nitrophenyl)propylideneamino]thiourea?
The canonical SMILES for [(E)-1-(3-nitrophenyl)propylideneamino]thiourea is CC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(E)-1-(3-nitrophenyl)propylideneamino]thiourea?
The InChIKey is BTQZWQBDFKXQEG-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-2-9(12-13-10(11)17)7-4-3-5-8(6-7)14(15)16/h3-6H,2H2,1H3,(H3,11,13,17)/b12-9+.
What are the key properties of [(E)-1-(3-nitrophenyl)propylideneamino]thiourea?
[(E)-1-(3-nitrophenyl)propylideneamino]thiourea has a molecular weight of 252.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-nitrophenyl)propylideneamino]thiourea is sourced from PubChem (CID 25234549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).