N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide

C16H23N3OS — CID 63626996

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC2CCN(CC(N)=S)CC2)c1
InChIInChI=1S/C16H23N3OS/c1-11-3-4-12(2)14(9-11)16(20)18-13-5-7-19(8-6-13)10-15(17)21/h3-4,9,13H,5-8,10H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyZQGKOGYJLSSWQJ-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.78
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide (PubChem CID 63626996) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
PubChem CID63626996
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC2CCN(CC(N)=S)CC2)c1
InChIInChI=1S/C16H23N3OS/c1-11-3-4-12(2)14(9-11)16(20)18-13-5-7-19(8-6-13)10-15(17)21/h3-4,9,13H,5-8,10H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyZQGKOGYJLSSWQJ-UHFFFAOYSA-N
XLogP1.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide
CID 63627498
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-(3-methylphenyl)acetamide
CID 63626474
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-fluoro-2-hydroxybenzamide
CID 115298747
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63627169
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321
2-amino-5-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 62509244
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-methylpropanamide
CID 63626471
2-bromo-N-(1-ethylpiperidin-4-yl)-5-methylbenzamide
CID 80963448
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
CID 63626811
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 103118001
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-fluoro-3-methylbenzamide
CID 80710716

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide (CID 63626996) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)NC2CCN(CC(N)=S)CC2)c1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide?
The InChIKey is ZQGKOGYJLSSWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11-3-4-12(2)14(9-11)16(20)18-13-5-7-19(8-6-13)10-15(17)21/h3-4,9,13H,5-8,10H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide has a molecular weight of 305.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide is sourced from PubChem (CID 63626996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).