(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

C16H14ClN3O2S — CID 54788248

IUPAC(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)nc1
InChIInChI=1S/C16H14ClN3O2S/c1-22-13-5-3-2-4-11(13)6-9-15(21)20-16(23)19-12-7-8-14(17)18-10-12/h2-10H,1H3,(H2,19,20,21,23)/b9-6+
InChIKeyJMDRNWQMAFMSHS-RMKNXTFCSA-N
MW347.83 g/mol
LogP3.27
Rot. Bonds4

About (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 54788248) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID54788248
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)nc1
InChIInChI=1S/C16H14ClN3O2S/c1-22-13-5-3-2-4-11(13)6-9-15(21)20-16(23)19-12-7-8-14(17)18-10-12/h2-10H,1H3,(H2,19,20,21,23)/b9-6+
InChIKeyJMDRNWQMAFMSHS-RMKNXTFCSA-N
XLogP3.27
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 43888066
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235242
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4000939
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 54788248) is (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)nc1.
What is the InChIKey of (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is JMDRNWQMAFMSHS-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-22-13-5-3-2-4-11(13)6-9-15(21)20-16(23)19-12-7-8-14(17)18-10-12/h2-10H,1H3,(H2,19,20,21,23)/b9-6+.
What are the key properties of (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 347.83 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 54788248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).