1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea

C16H17ClN2O2S — CID 5038862

IUPAC1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
SMILESCOc1cc(OC)c(NC(=S)NCc2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2O2S/c1-20-14-9-15(21-2)13(8-12(14)17)19-16(22)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeyZZQUPGHRVWOPTQ-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.84
Rot. Bonds5

About 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea

1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea (PubChem CID 5038862) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
PubChem CID5038862
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
SMILESCOc1cc(OC)c(NC(=S)NCc2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2O2S/c1-20-14-9-15(21-2)13(8-12(14)17)19-16(22)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeyZZQUPGHRVWOPTQ-UHFFFAOYSA-N
XLogP3.84
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-chloro-2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea (CID 5038862) is 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea is COc1cc(OC)c(NC(=S)NCc2ccccc2)cc1Cl.
What is the InChIKey of 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea?
The InChIKey is ZZQUPGHRVWOPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-20-14-9-15(21-2)13(8-12(14)17)19-16(22)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea?
1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea has a molecular weight of 336.84 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chloro-2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 5038862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).