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

C15H14N4O2S — CID 6875570

IUPAC1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14N4O2S/c1-11-4-2-6-13(8-11)17-15(22)18-16-10-12-5-3-7-14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)/b16-10+
InChIKeyMFQOVVAMFNFSGZ-MHWRWJLKSA-N
MW314.37 g/mol
LogP3.22
Rot. Bonds4

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

1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 6875570) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
PubChem CID6875570
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14N4O2S/c1-11-4-2-6-13(8-11)17-15(22)18-16-10-12-5-3-7-14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)/b16-10+
InChIKeyMFQOVVAMFNFSGZ-MHWRWJLKSA-N
XLogP3.22
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.22
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-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (CID 6875570) is 1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is Cc1cccc(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is MFQOVVAMFNFSGZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-11-4-2-6-13(8-11)17-15(22)18-16-10-12-5-3-7-14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)/b16-10+.
What are the key properties of 1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 314.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6875570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).