[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea

C8H12N6O2S — CID 54510397

IUPAC[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea
SMILESCCCn1c(C=NNC(N)=S)cnc1[N+](=O)[O-]
InChIInChI=1S/C8H12N6O2S/c1-2-3-13-6(5-11-12-7(9)17)4-10-8(13)14(15)16/h4-5H,2-3H2,1H3,(H3,9,12,17)
InChIKeyYIRRYBNVPOJMAH-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.37
Rot. Bonds5

About [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea

[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea (PubChem CID 54510397) has the molecular formula C8H12N6O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea
PubChem CID54510397
Molecular FormulaC8H12N6O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea
SMILESCCCn1c(C=NNC(N)=S)cnc1[N+](=O)[O-]
InChIInChI=1S/C8H12N6O2S/c1-2-3-13-6(5-11-12-7(9)17)4-10-8(13)14(15)16/h4-5H,2-3H2,1H3,(H3,9,12,17)
InChIKeyYIRRYBNVPOJMAH-UHFFFAOYSA-N
XLogP0.37
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.37
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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Frequently Asked Questions

What is the IUPAC name of [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea?
The IUPAC name of [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea (CID 54510397) is [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea is CCCn1c(C=NNC(N)=S)cnc1[N+](=O)[O-].
What is the InChIKey of [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea?
The InChIKey is YIRRYBNVPOJMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2S/c1-2-3-13-6(5-11-12-7(9)17)4-10-8(13)14(15)16/h4-5H,2-3H2,1H3,(H3,9,12,17).
What are the key properties of [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea?
[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea has a molecular weight of 256.29 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 54510397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).