N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide

C19H15N3S — CID 23731181

IUPACN-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide
SMILESS=C(N/N=C(/c1ccccc1)c1ccccn1)c1ccccc1
InChIInChI=1S/C19H15N3S/c23-19(16-11-5-2-6-12-16)22-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17/h1-14H,(H,22,23)/b21-18-
InChIKeyLARCIDBECJTSLT-UZYVYHOESA-N
MW317.42 g/mol
LogP3.80
Rot. Bonds4

About N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide

N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide (PubChem CID 23731181) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide
PubChem CID23731181
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC NameN-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide
SMILESS=C(N/N=C(/c1ccccc1)c1ccccn1)c1ccccc1
InChIInChI=1S/C19H15N3S/c23-19(16-11-5-2-6-12-16)22-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17/h1-14H,(H,22,23)/b21-18-
InChIKeyLARCIDBECJTSLT-UZYVYHOESA-N
XLogP3.80
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide?
The IUPAC name of N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide (CID 23731181) is N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide.
What is the SMILES notation for N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide?
The canonical SMILES for N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide is S=C(N/N=C(/c1ccccc1)c1ccccn1)c1ccccc1.
What is the InChIKey of N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide?
The InChIKey is LARCIDBECJTSLT-UZYVYHOESA-N. The full InChI is InChI=1S/C19H15N3S/c23-19(16-11-5-2-6-12-16)22-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17/h1-14H,(H,22,23)/b21-18-.
What are the key properties of N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide?
N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide has a molecular weight of 317.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzenecarbothioamide is sourced from PubChem (CID 23731181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).