1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea

C18H15N5S — CID 11974025

IUPAC1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea
SMILESS=C(NN=C(c1ccccn1)c1ccccn1)Nc1ccccc1
InChIInChI=1S/C18H15N5S/c24-18(21-14-8-2-1-3-9-14)23-22-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16/h1-13H,(H2,21,23,24)
InChIKeyVNUVYYRRCULWPI-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.22
Rot. Bonds4

About 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea

1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea (PubChem CID 11974025) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea
PubChem CID11974025
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea
SMILESS=C(NN=C(c1ccccn1)c1ccccn1)Nc1ccccc1
InChIInChI=1S/C18H15N5S/c24-18(21-14-8-2-1-3-9-14)23-22-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16/h1-13H,(H2,21,23,24)
InChIKeyVNUVYYRRCULWPI-UHFFFAOYSA-N
XLogP3.22
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea?
The IUPAC name of 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea (CID 11974025) is 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea.
What is the SMILES notation for 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea?
The canonical SMILES for 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea is S=C(NN=C(c1ccccn1)c1ccccn1)Nc1ccccc1.
What is the InChIKey of 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea?
The InChIKey is VNUVYYRRCULWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c24-18(21-14-8-2-1-3-9-14)23-22-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16/h1-13H,(H2,21,23,24).
What are the key properties of 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea?
1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea has a molecular weight of 333.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dipyridin-2-ylmethylideneamino)-3-phenylthiourea is sourced from PubChem (CID 11974025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).