1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea

C11H15N3S — CID 6904590

IUPAC1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(C)ccc1C
InChIInChI=1S/C11H15N3S/c1-8-4-5-9(2)10(6-8)7-13-14-11(15)12-3/h4-7H,1-3H3,(H2,12,14,15)/b13-7+
InChIKeyVPABNWUNKSLUBY-NTUHNPAUSA-N
MW221.33 g/mol
LogP1.73
Rot. Bonds2

About 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea (PubChem CID 6904590) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
PubChem CID6904590
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(C)ccc1C
InChIInChI=1S/C11H15N3S/c1-8-4-5-9(2)10(6-8)7-13-14-11(15)12-3/h4-7H,1-3H3,(H2,12,14,15)/b13-7+
InChIKeyVPABNWUNKSLUBY-NTUHNPAUSA-N
XLogP1.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea (CID 6904590) is 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cc(C)ccc1C.
What is the InChIKey of 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is VPABNWUNKSLUBY-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8-4-5-9(2)10(6-8)7-13-14-11(15)12-3/h4-7H,1-3H3,(H2,12,14,15)/b13-7+.
What are the key properties of 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 221.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6904590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).