N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide

C14H18BrN3OS — CID 63626811

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
SMILESNC(=S)CN1CCC(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrN3OS/c15-11-3-1-2-10(8-11)14(19)17-12-4-6-18(7-5-12)9-13(16)20/h1-3,8,12H,4-7,9H2,(H2,16,20)(H,17,19)
InChIKeyDPVBZPQXMUOGBG-UHFFFAOYSA-N
MW356.29 g/mol
LogP1.93
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide (PubChem CID 63626811) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
PubChem CID63626811
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
SMILESNC(=S)CN1CCC(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrN3OS/c15-11-3-1-2-10(8-11)14(19)17-12-4-6-18(7-5-12)9-13(16)20/h1-3,8,12H,4-7,9H2,(H2,16,20)(H,17,19)
InChIKeyDPVBZPQXMUOGBG-UHFFFAOYSA-N
XLogP1.93
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 51.93
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]pyridine-3-carboxamide
CID 55247301
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321
3-bromo-N-(1-cyclopropylpiperidin-4-yl)benzamide
CID 60730541
3-amino-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]benzamide
CID 43711659
3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide
CID 108550869
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide
CID 79693120
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]pyridazine-4-carboxamide
CID 104670473
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63627169
N-(4-aminocyclohexyl)-3-bromobenzamide;hydrochloride
CID 86277418
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 119908377

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide (CID 63626811) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide is NC(=S)CN1CCC(NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide?
The InChIKey is DPVBZPQXMUOGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c15-11-3-1-2-10(8-11)14(19)17-12-4-6-18(7-5-12)9-13(16)20/h1-3,8,12H,4-7,9H2,(H2,16,20)(H,17,19).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide has a molecular weight of 356.29 g/mol, XLogP of 1.93, 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]-3-bromobenzamide is sourced from PubChem (CID 63626811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).