1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea

C15H14Cl2N2S — CID 2398337

IUPAC1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2S/c16-13-7-6-12(14(17)8-13)10-19-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyJDUDGNZJDVGISI-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.16
Rot. Bonds4

About 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea

1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea (PubChem CID 2398337) has the molecular formula C15H14Cl2N2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea
PubChem CID2398337
Molecular FormulaC15H14Cl2N2S
Molecular Weight325.26 g/mol
Exact Mass324.03
IUPAC Name1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2S/c16-13-7-6-12(14(17)8-13)10-19-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyJDUDGNZJDVGISI-UHFFFAOYSA-N
XLogP4.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea (CID 2398337) is 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea is S=C(NCc1ccccc1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea?
The InChIKey is JDUDGNZJDVGISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S/c16-13-7-6-12(14(17)8-13)10-19-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,18,19,20).
What are the key properties of 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea?
1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea has a molecular weight of 325.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 2398337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).