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

C11H15N3S — CID 6904656

IUPAC1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cccc(C)c1
InChIInChI=1S/C11H15N3S/c1-3-12-11(15)14-13-8-10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H2,12,14,15)/b13-8+
InChIKeyPGLGEXYWRURTRM-MDWZMJQESA-N
MW221.33 g/mol
LogP1.81
Rot. Bonds3

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

1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea (PubChem CID 6904656) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea
PubChem CID6904656
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cccc(C)c1
InChIInChI=1S/C11H15N3S/c1-3-12-11(15)14-13-8-10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H2,12,14,15)/b13-8+
InChIKeyPGLGEXYWRURTRM-MDWZMJQESA-N
XLogP1.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.81
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-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea (CID 6904656) is 1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea?
The InChIKey is PGLGEXYWRURTRM-MDWZMJQESA-N. The full InChI is InChI=1S/C11H15N3S/c1-3-12-11(15)14-13-8-10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H2,12,14,15)/b13-8+.
What are the key properties of 1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea has a molecular weight of 221.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(3-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6904656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).