N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide

C12H16IN3OS2 — CID 79693120

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide
SMILESNC(=S)CN1CCC(NC(=O)c2csc(I)c2)CC1
InChIInChI=1S/C12H16IN3OS2/c13-10-5-8(7-19-10)12(17)15-9-1-3-16(4-2-9)6-11(14)18/h5,7,9H,1-4,6H2,(H2,14,18)(H,15,17)
InChIKeyZAAWHHXIEHUGOG-UHFFFAOYSA-N
MW409.32 g/mol
LogP1.83
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide (PubChem CID 79693120) has the molecular formula C12H16IN3OS2 and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide
PubChem CID79693120
Molecular FormulaC12H16IN3OS2
Molecular Weight409.32 g/mol
Exact Mass408.98
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide
SMILESNC(=S)CN1CCC(NC(=O)c2csc(I)c2)CC1
InChIInChI=1S/C12H16IN3OS2/c13-10-5-8(7-19-10)12(17)15-9-1-3-16(4-2-9)6-11(14)18/h5,7,9H,1-4,6H2,(H2,14,18)(H,15,17)
InChIKeyZAAWHHXIEHUGOG-UHFFFAOYSA-N
XLogP1.83
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
CID 63626811
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 55247301
5-iodo-N-(1-propylsulfonylpiperidin-4-yl)thiophene-3-carboxamide
CID 78950028
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]pyridazine-4-carboxamide
CID 104670473
N-(1,2-dimethylpiperidin-4-yl)-5-iodothiophene-3-carboxamide
CID 79005771
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 63626996
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63627169
3-amino-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]benzamide
CID 43711659
3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 79685648
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-fluoro-2-hydroxybenzamide
CID 115298747
N-[2-(aminomethyl)cyclohexyl]-5-iodothiophene-3-carboxamide
CID 79692726

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide (CID 79693120) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide is NC(=S)CN1CCC(NC(=O)c2csc(I)c2)CC1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide?
The InChIKey is ZAAWHHXIEHUGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3OS2/c13-10-5-8(7-19-10)12(17)15-9-1-3-16(4-2-9)6-11(14)18/h5,7,9H,1-4,6H2,(H2,14,18)(H,15,17).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide has a molecular weight of 409.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79693120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).