2-anilinosulfanyl-1-piperidin-1-ylethanone

C13H18N2OS — CID 172705672

IUPAC2-anilinosulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSNc1ccccc1)N1CCCCC1
InChIInChI=1S/C13H18N2OS/c16-13(15-9-5-2-6-10-15)11-17-14-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2
InChIKeyDNZBZAXGXUMQQC-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.76
Rot. Bonds4

About 2-anilinosulfanyl-1-piperidin-1-ylethanone

2-anilinosulfanyl-1-piperidin-1-ylethanone (PubChem CID 172705672) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-anilinosulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-anilinosulfanyl-1-piperidin-1-ylethanone
PubChem CID172705672
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-anilinosulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSNc1ccccc1)N1CCCCC1
InChIInChI=1S/C13H18N2OS/c16-13(15-9-5-2-6-10-15)11-17-14-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2
InChIKeyDNZBZAXGXUMQQC-UHFFFAOYSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Piperidinyl)phenylacetamide
CID 74156
1-[4-(4-Aminophenyl)piperazin-1-yl]ethan-1-one
CID 736269
3-Thiomorpholinone, 6-methyl-4-phenyl-
CID 2952867
N-phenyl-3-(1-piperidinyl)propanamide
CID 838264
N-(4-(1-Piperidinyl)phenyl)acetamide
CID 732499
N,N-diethyl-2-[(N-phenylcarbamoyl)methylthio]acetamide
CID 2302648
2-Amino-1-(4-phenyl-1-piperazinyl)ethanone
CID 4741336
(E)-N-phenyl-4-piperidin-1-ylbut-2-enamide
CID 162653270
n-Phenyl-n-(2-sulfanylethyl)acetamide
CID 249982
N-[1-(4-fluorophenyl)piperidin-4-yl]-3-sulfanylpropanamide
CID 177681295
4-acetyl-N-(4-fluorophenyl)piperazine-1-sulfonamide
CID 9861172
2-(Aminomethylsulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 59842869

Frequently Asked Questions

What is the IUPAC name of 2-anilinosulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-anilinosulfanyl-1-piperidin-1-ylethanone (CID 172705672) is 2-anilinosulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-anilinosulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-anilinosulfanyl-1-piperidin-1-ylethanone is O=C(CSNc1ccccc1)N1CCCCC1.
What is the InChIKey of 2-anilinosulfanyl-1-piperidin-1-ylethanone?
The InChIKey is DNZBZAXGXUMQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c16-13(15-9-5-2-6-10-15)11-17-14-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2.
What are the key properties of 2-anilinosulfanyl-1-piperidin-1-ylethanone?
2-anilinosulfanyl-1-piperidin-1-ylethanone has a molecular weight of 250.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinosulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 172705672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).