3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide

C17H17N3O2S — CID 960092

IUPAC3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-22-15-7-4-13(5-8-15)6-9-16(21)20-17(23)19-12-14-3-2-10-18-11-14/h2-11H,12H2,1H3,(H2,19,20,21,23)
InChIKeyDHVDCVABWPBJIE-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.29
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide

3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide (PubChem CID 960092) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
PubChem CID960092
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-22-15-7-4-13(5-8-15)6-9-16(21)20-17(23)19-12-14-3-2-10-18-11-14/h2-11H,12H2,1H3,(H2,19,20,21,23)
InChIKeyDHVDCVABWPBJIE-UHFFFAOYSA-N
XLogP2.29
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 749217
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17104406
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 31305879
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide (CID 960092) is 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide?
The InChIKey is DHVDCVABWPBJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-22-15-7-4-13(5-8-15)6-9-16(21)20-17(23)19-12-14-3-2-10-18-11-14/h2-11H,12H2,1H3,(H2,19,20,21,23).
What are the key properties of 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide?
3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide has a molecular weight of 327.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 960092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).