(E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide

C15H13N3OS — CID 874891

IUPAC(E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccnc1
InChIInChI=1S/C15H13N3OS/c19-14(9-8-12-5-2-1-3-6-12)18-15(20)17-13-7-4-10-16-11-13/h1-11H,(H2,17,18,19,20)/b9-8+
InChIKeyCHMDQNZKIQNYDP-CMDGGOBGSA-N
MW283.36 g/mol
LogP2.61
Rot. Bonds3

About (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide

(E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide (PubChem CID 874891) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide
PubChem CID874891
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name(E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccnc1
InChIInChI=1S/C15H13N3OS/c19-14(9-8-12-5-2-1-3-6-12)18-15(20)17-13-7-4-10-16-11-13/h1-11H,(H2,17,18,19,20)/b9-8+
InChIKeyCHMDQNZKIQNYDP-CMDGGOBGSA-N
XLogP2.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.61
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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Related Compounds

N-Benzoyl-N'-(3-pyridinyl)thiourea
CID 682329
3-Phenyl-1-(pyridin-3-yl)urea
CID 674807
N-Benzoyl-N'-(2-pyridinyl)thiourea
CID 708470
4-methyl-N-[(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 880827
1-(2,5-Dimethylphenyl)-3-pyridin-3-ylthiourea
CID 714504
1-Benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea
CID 715438
Indolinyl(3-pyridylamino)methane-1-thione
CID 715759
(2E)-3-(4-tert-butylphenyl)-N-(pyridin-3-yl)prop-2-enamide
CID 749825
3-Phenyl-N-pyridin-3-yl-acrylamide
CID 825474
2-mercapto-3-pyridin-3-ylquinazolin-4(3H)-one
CID 2725832
1-(Pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883359
3-phenyl-N-pyridin-3-ylpropanamide
CID 683950

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide (CID 874891) is (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1cccnc1.
What is the InChIKey of (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide?
The InChIKey is CHMDQNZKIQNYDP-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-14(9-8-12-5-2-1-3-6-12)18-15(20)17-13-7-4-10-16-11-13/h1-11H,(H2,17,18,19,20)/b9-8+.
What are the key properties of (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide?
(E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide has a molecular weight of 283.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-(pyridin-3-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 874891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).