1-benzyl-3-(2,6-dichlorophenyl)thiourea

C14H12Cl2N2S — CID 765095

IUPAC1-benzyl-3-(2,6-dichlorophenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2N2S/c15-11-7-4-8-12(16)13(11)18-14(19)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,17,18,19)
InChIKeyLWUNLBFGQSIDBQ-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.48
Rot. Bonds3

About 1-benzyl-3-(2,6-dichlorophenyl)thiourea

1-benzyl-3-(2,6-dichlorophenyl)thiourea (PubChem CID 765095) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-benzyl-3-(2,6-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,6-dichlorophenyl)thiourea
PubChem CID765095
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name1-benzyl-3-(2,6-dichlorophenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2N2S/c15-11-7-4-8-12(16)13(11)18-14(19)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,17,18,19)
InChIKeyLWUNLBFGQSIDBQ-UHFFFAOYSA-N
XLogP4.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.48
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-(2,6-dichlorophenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2,6-dichlorophenyl)thiourea (CID 765095) is 1-benzyl-3-(2,6-dichlorophenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,6-dichlorophenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,6-dichlorophenyl)thiourea is S=C(NCc1ccccc1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-benzyl-3-(2,6-dichlorophenyl)thiourea?
The InChIKey is LWUNLBFGQSIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c15-11-7-4-8-12(16)13(11)18-14(19)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,17,18,19).
What are the key properties of 1-benzyl-3-(2,6-dichlorophenyl)thiourea?
1-benzyl-3-(2,6-dichlorophenyl)thiourea has a molecular weight of 311.24 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,6-dichlorophenyl)thiourea is sourced from PubChem (CID 765095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).