[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea

C8H9N5O2S — CID 10879206

IUPAC[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea
SMILESCc1ccnc(/C=N/NC(N)=S)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O2S/c1-5-2-3-10-6(7(5)13(14)15)4-11-12-8(9)16/h2-4H,1H3,(H3,9,12,16)/b11-4+
InChIKeyKYOHOBBCQIYFFI-NYYWCZLTSA-N
MW239.26 g/mol
LogP0.47
Rot. Bonds3

About [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea

[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea (PubChem CID 10879206) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea
PubChem CID10879206
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea
SMILESCc1ccnc(/C=N/NC(N)=S)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O2S/c1-5-2-3-10-6(7(5)13(14)15)4-11-12-8(9)16/h2-4H,1H3,(H3,9,12,16)/b11-4+
InChIKeyKYOHOBBCQIYFFI-NYYWCZLTSA-N
XLogP0.47
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea (CID 10879206) is [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea is Cc1ccnc(/C=N/NC(N)=S)c1[N+](=O)[O-].
What is the InChIKey of [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea?
The InChIKey is KYOHOBBCQIYFFI-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-5-2-3-10-6(7(5)13(14)15)4-11-12-8(9)16/h2-4H,1H3,(H3,9,12,16)/b11-4+.
What are the key properties of [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea?
[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea has a molecular weight of 239.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea is sourced from PubChem (CID 10879206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).