1-benzyl-3-[(4-chlorophenyl)methyl]thiourea

C15H15ClN2S — CID 5151480

IUPAC1-benzyl-3-[(4-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2S/c16-14-8-6-13(7-9-14)11-18-15(19)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)
InChIKeyQUYGOZVWMSHCKB-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.50
Rot. Bonds4

About 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea

1-benzyl-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 5151480) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID5151480
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name1-benzyl-3-[(4-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2S/c16-14-8-6-13(7-9-14)11-18-15(19)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)
InChIKeyQUYGOZVWMSHCKB-UHFFFAOYSA-N
XLogP3.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 53.50
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-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea (CID 5151480) is 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea is S=C(NCc1ccccc1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is QUYGOZVWMSHCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c16-14-8-6-13(7-9-14)11-18-15(19)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19).
What are the key properties of 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea?
1-benzyl-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 290.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 5151480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).