2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide

C15H20ClN3OS — CID 3618386

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)NN=C1CCN(C)CC1
InChIInChI=1S/C15H20ClN3OS/c1-11(21-14-5-3-12(16)4-6-14)15(20)18-17-13-7-9-19(2)10-8-13/h3-6,11H,7-10H2,1-2H3,(H,18,20)
InChIKeyPVXULIXHNLBYFD-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.02
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide

2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide (PubChem CID 3618386) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide
PubChem CID3618386
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)NN=C1CCN(C)CC1
InChIInChI=1S/C15H20ClN3OS/c1-11(21-14-5-3-12(16)4-6-14)15(20)18-17-13-7-9-19(2)10-8-13/h3-6,11H,7-10H2,1-2H3,(H,18,20)
InChIKeyPVXULIXHNLBYFD-UHFFFAOYSA-N
XLogP3.02
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide (CID 3618386) is 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide is CC(Sc1ccc(Cl)cc1)C(=O)NN=C1CCN(C)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide?
The InChIKey is PVXULIXHNLBYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-11(21-14-5-3-12(16)4-6-14)15(20)18-17-13-7-9-19(2)10-8-13/h3-6,11H,7-10H2,1-2H3,(H,18,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide?
2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide has a molecular weight of 325.87 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(1-methylpiperidin-4-ylidene)amino]propanamide is sourced from PubChem (CID 3618386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).