N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide

C16H12N4OS2 — CID 940243

IUPACN-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide
SMILESC1=CC=C(C=C1)C2=CSC(=N2)NC(=S)NC(=O)C3=CN=CC=C3
InChIInChI=1S/C16H12N4OS2/c21-14(12-7-4-8-17-9-12)19-15(22)20-16-18-13(10-23-16)11-5-2-1-3-6-11/h1-10H,(H2,18,19,20,21,22)
InChIKeyQGMLHNNQSAGLRQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.50
Rot. Bonds3

About N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide

N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 940243) has the molecular formula C16H12N4OS2 and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide
PubChem CID940243
Molecular FormulaC16H12N4OS2
Molecular Weight340.40 g/mol
Exact Mass340.05
IUPAC NameN-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide
SMILESC1=CC=C(C=C1)C2=CSC(=N2)NC(=S)NC(=O)C3=CN=CC=C3
InChIInChI=1S/C16H12N4OS2/c21-14(12-7-4-8-17-9-12)19-15(22)20-16-18-13(10-23-16)11-5-2-1-3-6-11/h1-10H,(H2,18,19,20,21,22)
InChIKeyQGMLHNNQSAGLRQ-UHFFFAOYSA-N
XLogP3.50
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity428

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide (CID 940243) is N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide is C1=CC=C(C=C1)C2=CSC(=N2)NC(=S)NC(=O)C3=CN=CC=C3.
What is the InChIKey of N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is QGMLHNNQSAGLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS2/c21-14(12-7-4-8-17-9-12)19-15(22)20-16-18-13(10-23-16)11-5-2-1-3-6-11/h1-10H,(H2,18,19,20,21,22).
What are the key properties of N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide?
N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 940243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).