1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea

C25H18N4S — CID 118730799

IUPAC1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1NC(=S)Nc1ccccc1
InChIInChI=1S/C25H18N4S/c26-17-22-21(18-10-4-1-5-11-18)16-23(19-12-6-2-7-13-19)28-24(22)29-25(30)27-20-14-8-3-9-15-20/h1-16H,(H2,27,28,29,30)
InChIKeyOYDUHWONWXSSKP-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.10
Rot. Bonds4

About 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea

1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea (PubChem CID 118730799) has the molecular formula C25H18N4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea
PubChem CID118730799
Molecular FormulaC25H18N4S
Molecular Weight406.51 g/mol
Exact Mass406.13
IUPAC Name1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1NC(=S)Nc1ccccc1
InChIInChI=1S/C25H18N4S/c26-17-22-21(18-10-4-1-5-11-18)16-23(19-12-6-2-7-13-19)28-24(22)29-25(30)27-20-14-8-3-9-15-20/h1-16H,(H2,27,28,29,30)
InChIKeyOYDUHWONWXSSKP-UHFFFAOYSA-N
XLogP6.10
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.10
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-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea?
The IUPAC name of 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea (CID 118730799) is 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea?
The canonical SMILES for 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea?
The InChIKey is OYDUHWONWXSSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4S/c26-17-22-21(18-10-4-1-5-11-18)16-23(19-12-6-2-7-13-19)28-24(22)29-25(30)27-20-14-8-3-9-15-20/h1-16H,(H2,27,28,29,30).
What are the key properties of 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea?
1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea has a molecular weight of 406.51 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4,6-diphenyl-2-pyridinyl)-3-phenylthiourea is sourced from PubChem (CID 118730799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).