1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea

C17H19ClN2S — CID 799282

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H19ClN2S/c1-12-4-3-5-16(13(12)2)20-17(21)19-11-10-14-6-8-15(18)9-7-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyOUHCBIATBUUDPO-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.49
Rot. Bonds4

About 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea

1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 799282) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID799282
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C17H19ClN2S/c1-12-4-3-5-16(13(12)2)20-17(21)19-11-10-14-6-8-15(18)9-7-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyOUHCBIATBUUDPO-UHFFFAOYSA-N
XLogP4.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.49
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-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea (CID 799282) is 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is OUHCBIATBUUDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-12-4-3-5-16(13(12)2)20-17(21)19-11-10-14-6-8-15(18)9-7-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 318.87 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 799282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).