1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea

C19H23N3S — CID 2382747

IUPAC1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=Cc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C19H23N3S/c1-13(2)17-10-8-16(9-11-17)12-20-22-19(23)21-18-7-5-6-14(3)15(18)4/h5-13H,1-4H3,(H2,21,22,23)
InChIKeyIYHXPJSVVFXUBO-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.75
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea

1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea (PubChem CID 2382747) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
PubChem CID2382747
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=Cc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C19H23N3S/c1-13(2)17-10-8-16(9-11-17)12-20-22-19(23)21-18-7-5-6-14(3)15(18)4/h5-13H,1-4H3,(H2,21,22,23)
InChIKeyIYHXPJSVVFXUBO-UHFFFAOYSA-N
XLogP4.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.75
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-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6186581
1-(2,3-dimethylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
CID 6251019
1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
CID 5025380
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550
1-(2-methylphenyl)-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]urea
CID 5420664
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
N-(2-methylphenyl)-N'-[(4-propan-2-ylphenyl)methylideneamino]propanediamide
CID 3655252
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
1-(2-methylphenyl)-3-[(Z)-naphthalen-2-ylmethylideneamino]thiourea
CID 7933456
1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 7933541
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902328

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea (CID 2382747) is 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea is Cc1cccc(NC(=S)NN=Cc2ccc(C(C)C)cc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea?
The InChIKey is IYHXPJSVVFXUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-13(2)17-10-8-16(9-11-17)12-20-22-19(23)21-18-7-5-6-14(3)15(18)4/h5-13H,1-4H3,(H2,21,22,23).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea has a molecular weight of 325.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2382747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).