(E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide

C20H18N2S — CID 6083470

IUPAC(E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide
SMILESC/C(=C\C(=S)Nc1ccccc1)Nc1ccc2ccccc2c1
InChIInChI=1S/C20H18N2S/c1-15(13-20(23)22-18-9-3-2-4-10-18)21-19-12-11-16-7-5-6-8-17(16)14-19/h2-14,21H,1H3,(H,22,23)/b15-13+
InChIKeyXMGULROVIHQOQR-FYWRMAATSA-N
MW318.44 g/mol
LogP5.59
Rot. Bonds4

About (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide

(E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide (PubChem CID 6083470) has the molecular formula C20H18N2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide
PubChem CID6083470
Molecular FormulaC20H18N2S
Molecular Weight318.44 g/mol
Exact Mass318.12
IUPAC Name(E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide
SMILESC/C(=C\C(=S)Nc1ccccc1)Nc1ccc2ccccc2c1
InChIInChI=1S/C20H18N2S/c1-15(13-20(23)22-18-9-3-2-4-10-18)21-19-12-11-16-7-5-6-8-17(16)14-19/h2-14,21H,1H3,(H,22,23)/b15-13+
InChIKeyXMGULROVIHQOQR-FYWRMAATSA-N
XLogP5.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide?
The IUPAC name of (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide (CID 6083470) is (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide.
What is the SMILES notation for (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide?
The canonical SMILES for (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide is C/C(=C\C(=S)Nc1ccccc1)Nc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide?
The InChIKey is XMGULROVIHQOQR-FYWRMAATSA-N. The full InChI is InChI=1S/C20H18N2S/c1-15(13-20(23)22-18-9-3-2-4-10-18)21-19-12-11-16-7-5-6-8-17(16)14-19/h2-14,21H,1H3,(H,22,23)/b15-13+.
What are the key properties of (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide?
(E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide has a molecular weight of 318.44 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(naphthalen-2-ylamino)-N-phenylbut-2-enethioamide is sourced from PubChem (CID 6083470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).