1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea

C11H15N3S — CID 7575221

IUPAC1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
SMILESCCc1ccc(/C=N/NC(=S)NC)cc1
InChIInChI=1S/C11H15N3S/c1-3-9-4-6-10(7-5-9)8-13-14-11(15)12-2/h4-8H,3H2,1-2H3,(H2,12,14,15)/b13-8+
InChIKeyOWYAUBJUHYWOOW-MDWZMJQESA-N
MW221.33 g/mol
LogP1.68
Rot. Bonds3

About 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea (PubChem CID 7575221) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
PubChem CID7575221
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
SMILESCCc1ccc(/C=N/NC(=S)NC)cc1
InChIInChI=1S/C11H15N3S/c1-3-9-4-6-10(7-5-9)8-13-14-11(15)12-2/h4-8H,3H2,1-2H3,(H2,12,14,15)/b13-8+
InChIKeyOWYAUBJUHYWOOW-MDWZMJQESA-N
XLogP1.68
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 ≤ 51.68
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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Related Compounds

[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
N-methyl-2-[[4-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]ethanethioamide
CID 172956080
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
N,N'-bis[(4-ethylphenyl)methylideneamino]butanediamide
CID 3314148
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea (CID 7575221) is 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea is CCc1ccc(/C=N/NC(=S)NC)cc1.
What is the InChIKey of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is OWYAUBJUHYWOOW-MDWZMJQESA-N. The full InChI is InChI=1S/C11H15N3S/c1-3-9-4-6-10(7-5-9)8-13-14-11(15)12-2/h4-8H,3H2,1-2H3,(H2,12,14,15)/b13-8+.
What are the key properties of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 221.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 7575221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).