1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea

C13H13Cl2N5S — CID 6884492

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N5S/c1-8-9(7-20(2)19-8)6-16-18-13(21)17-12-4-3-10(14)5-11(12)15/h3-7H,1-2H3,(H2,17,18,21)/b16-6+
InChIKeyWXBJDZQMERTQSM-OMCISZLKSA-N
MW342.26 g/mol
LogP3.36
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea

1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 6884492) has the molecular formula C13H13Cl2N5S and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID6884492
Molecular FormulaC13H13Cl2N5S
Molecular Weight342.26 g/mol
Exact Mass341.03
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N5S/c1-8-9(7-20(2)19-8)6-16-18-13(21)17-12-4-3-10(14)5-11(12)15/h3-7H,1-2H3,(H2,17,18,21)/b16-6+
InChIKeyWXBJDZQMERTQSM-OMCISZLKSA-N
XLogP3.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea (CID 6884492) is 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea is Cc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is WXBJDZQMERTQSM-OMCISZLKSA-N. The full InChI is InChI=1S/C13H13Cl2N5S/c1-8-9(7-20(2)19-8)6-16-18-13(21)17-12-4-3-10(14)5-11(12)15/h3-7H,1-2H3,(H2,17,18,21)/b16-6+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 342.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 6884492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).