1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea

C9H10N4O2S — CID 7728945

IUPAC1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N4O2S/c1-10-9(16)12-11-6-7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H2,10,12,16)/b11-6+
InChIKeyBCMJNCNDGZYDIW-IZZDOVSWSA-N
MW238.27 g/mol
LogP1.02
Rot. Bonds3

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

1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 7728945) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
PubChem CID7728945
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N4O2S/c1-10-9(16)12-11-6-7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H2,10,12,16)/b11-6+
InChIKeyBCMJNCNDGZYDIW-IZZDOVSWSA-N
XLogP1.02
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.02
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-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (CID 7728945) is 1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is CNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is BCMJNCNDGZYDIW-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-10-9(16)12-11-6-7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H2,10,12,16)/b11-6+.
What are the key properties of 1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 238.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 7728945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).