1-(4-anilinophenyl)-3-pyridin-2-ylthiourea

C18H16N4S — CID 941921

IUPAC1-(4-anilinophenyl)-3-pyridin-2-ylthiourea
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccn1
InChIInChI=1S/C18H16N4S/c23-18(22-17-8-4-5-13-19-17)21-16-11-9-15(10-12-16)20-14-6-2-1-3-7-14/h1-13,20H,(H2,19,21,22,23)
InChIKeyKXILBXSASVCNPW-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.63
Rot. Bonds4

About 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea

1-(4-anilinophenyl)-3-pyridin-2-ylthiourea (PubChem CID 941921) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(4-anilinophenyl)-3-pyridin-2-ylthiourea
PubChem CID941921
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name1-(4-anilinophenyl)-3-pyridin-2-ylthiourea
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccn1
InChIInChI=1S/C18H16N4S/c23-18(22-17-8-4-5-13-19-17)21-16-11-9-15(10-12-16)20-14-6-2-1-3-7-14/h1-13,20H,(H2,19,21,22,23)
InChIKeyKXILBXSASVCNPW-UHFFFAOYSA-N
XLogP4.63
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.63
H-Bond Donors ≤ 53
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-(4-anilinophenyl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea (CID 941921) is 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea is S=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccn1.
What is the InChIKey of 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea?
The InChIKey is KXILBXSASVCNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c23-18(22-17-8-4-5-13-19-17)21-16-11-9-15(10-12-16)20-14-6-2-1-3-7-14/h1-13,20H,(H2,19,21,22,23).
What are the key properties of 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea?
1-(4-anilinophenyl)-3-pyridin-2-ylthiourea has a molecular weight of 320.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 941921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).