N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide

C14H13N3OS2 — CID 798445

IUPACN-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCSc1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C14H13N3OS2/c1-20-12-6-2-5-11(8-12)16-14(19)17-13(18)10-4-3-7-15-9-10/h2-9H,1H3,(H2,16,17,18,19)
InChIKeyFDRZWHAHSMZFMU-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.93
Rot. Bonds3

About N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide

N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 798445) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID798445
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC NameN-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCSc1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C14H13N3OS2/c1-20-12-6-2-5-11(8-12)16-14(19)17-13(18)10-4-3-7-15-9-10/h2-9H,1H3,(H2,16,17,18,19)
InChIKeyFDRZWHAHSMZFMU-UHFFFAOYSA-N
XLogP2.93
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide (CID 798445) is N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide is CSc1cccc(NC(=S)NC(=O)c2cccnc2)c1.
What is the InChIKey of N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is FDRZWHAHSMZFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-20-12-6-2-5-11(8-12)16-14(19)17-13(18)10-4-3-7-15-9-10/h2-9H,1H3,(H2,16,17,18,19).
What are the key properties of N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide?
N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfanylphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 798445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).