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

C11H15N3S — CID 2401297

IUPAC1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(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)
InChIKeyVPABNWUNKSLUBY-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.73
Rot. Bonds2

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

1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea (PubChem CID 2401297) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
PubChem CID2401297
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(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)
InChIKeyVPABNWUNKSLUBY-UHFFFAOYSA-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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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 167713511
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 90138967
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 5381070
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea (CID 2401297) is 1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1cc(C)ccc1C.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is VPABNWUNKSLUBY-UHFFFAOYSA-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).
What are the key properties of 1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea?
1-[(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-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 2401297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).