1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea

C22H21ClN2S — CID 1336020

IUPAC1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea
SMILESS=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2S/c23-19-12-7-13-20(16-19)25-22(26)24-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H2,24,25,26)
InChIKeyVCGXWLPGCSGFOR-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.85
Rot. Bonds6

About 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea

1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea (PubChem CID 1336020) has the molecular formula C22H21ClN2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea
PubChem CID1336020
Molecular FormulaC22H21ClN2S
Molecular Weight380.94 g/mol
Exact Mass380.11
IUPAC Name1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea
SMILESS=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2S/c23-19-12-7-13-20(16-19)25-22(26)24-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H2,24,25,26)
InChIKeyVCGXWLPGCSGFOR-UHFFFAOYSA-N
XLogP5.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 55.85
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-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea (CID 1336020) is 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea is S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea?
The InChIKey is VCGXWLPGCSGFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2S/c23-19-12-7-13-20(16-19)25-22(26)24-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H2,24,25,26).
What are the key properties of 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea?
1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea has a molecular weight of 380.94 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3,3-diphenylpropyl)thiourea is sourced from PubChem (CID 1336020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).