1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea

C13H17N3S — CID 6901240

IUPAC1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(C)cc1C
InChIInChI=1S/C13H17N3S/c1-4-7-14-13(17)16-15-9-12-6-5-10(2)8-11(12)3/h4-6,8-9H,1,7H2,2-3H3,(H2,14,16,17)/b15-9+
InChIKeyASEBMZBBCNIBHY-OQLLNIDSSA-N
MW247.37 g/mol
LogP2.29
Rot. Bonds4

About 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6901240) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID6901240
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(C)cc1C
InChIInChI=1S/C13H17N3S/c1-4-7-14-13(17)16-15-9-12-6-5-10(2)8-11(12)3/h4-6,8-9H,1,7H2,2-3H3,(H2,14,16,17)/b15-9+
InChIKeyASEBMZBBCNIBHY-OQLLNIDSSA-N
XLogP2.29
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 6901240) is 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(C)cc1C.
What is the InChIKey of 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is ASEBMZBBCNIBHY-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N3S/c1-4-7-14-13(17)16-15-9-12-6-5-10(2)8-11(12)3/h4-6,8-9H,1,7H2,2-3H3,(H2,14,16,17)/b15-9+.
What are the key properties of 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 247.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6901240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).