(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone

C12H16N2OS — CID 107023968

IUPAC(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
SMILESNC1CCCN(C(=O)c2cccc(S)c2)C1
InChIInChI=1S/C12H16N2OS/c13-10-4-2-6-14(8-10)12(15)9-3-1-5-11(16)7-9/h1,3,5,7,10,16H,2,4,6,8,13H2
InChIKeyXUJPZGVXFRXCKH-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.54
Rot. Bonds1

About (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone

(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone (PubChem CID 107023968) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
PubChem CID107023968
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
SMILESNC1CCCN(C(=O)c2cccc(S)c2)C1
InChIInChI=1S/C12H16N2OS/c13-10-4-2-6-14(8-10)12(15)9-3-1-5-11(16)7-9/h1,3,5,7,10,16H,2,4,6,8,13H2
InChIKeyXUJPZGVXFRXCKH-UHFFFAOYSA-N
XLogP1.54
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
(3-aminopiperidin-1-yl)-[3-(difluoromethyl)phenyl]methanone
CID 176515168
(3-aminopiperidin-1-yl)-(3-methylsulfanylphenyl)methanone
CID 141208538
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
3-(3-aminopiperidine-1-carbonyl)-N-propylbenzamide
CID 119377560
1-[2-[3-(3-aminopiperidine-1-carbonyl)phenyl]phenyl]ethanone
CID 119062026
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
(3-aminopiperidin-1-yl)-(2,3-dihydro-1H-inden-5-yl)methanone
CID 61298118
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
[(3R)-3-aminopyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 81469857

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone (CID 107023968) is (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone is NC1CCCN(C(=O)c2cccc(S)c2)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone?
The InChIKey is XUJPZGVXFRXCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c13-10-4-2-6-14(8-10)12(15)9-3-1-5-11(16)7-9/h1,3,5,7,10,16H,2,4,6,8,13H2.
What are the key properties of (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone?
(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone has a molecular weight of 236.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone is sourced from PubChem (CID 107023968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).