(E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide

C16H15N3OS — CID 884092

IUPAC(E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cccnc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-12-6-5-11-17-15(12)19-16(21)18-14(20)10-9-13-7-3-2-4-8-13/h2-11H,1H3,(H2,17,18,19,20,21)/b10-9+
InChIKeyUSMJYECIQHXETO-MDZDMXLPSA-N
MW297.38 g/mol
LogP2.92
Rot. Bonds3

About (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 884092) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID884092
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name(E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cccnc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-12-6-5-11-17-15(12)19-16(21)18-14(20)10-9-13-7-3-2-4-8-13/h2-11H,1H3,(H2,17,18,19,20,21)/b10-9+
InChIKeyUSMJYECIQHXETO-MDZDMXLPSA-N
XLogP2.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide (CID 884092) is (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide is Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is USMJYECIQHXETO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-6-5-11-17-15(12)19-16(21)18-14(20)10-9-13-7-3-2-4-8-13/h2-11H,1H3,(H2,17,18,19,20,21)/b10-9+.
What are the key properties of (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 297.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 884092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).