N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide

C15H20BrN3OS — CID 63627498

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NC1CCN(CC(N)=S)CC1
InChIInChI=1S/C15H20BrN3OS/c1-10-8-11(16)2-3-13(10)15(20)18-12-4-6-19(7-5-12)9-14(17)21/h2-3,8,12H,4-7,9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyMQNNTBYHMFEBBS-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.24
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide (PubChem CID 63627498) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide
PubChem CID63627498
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NC1CCN(CC(N)=S)CC1
InChIInChI=1S/C15H20BrN3OS/c1-10-8-11(16)2-3-13(10)15(20)18-12-4-6-19(7-5-12)9-14(17)21/h2-3,8,12H,4-7,9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyMQNNTBYHMFEBBS-UHFFFAOYSA-N
XLogP2.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.24
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]-2,5-dimethylbenzamide
CID 63626996
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
CID 63626811
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-fluoro-2-hydroxybenzamide
CID 115298747
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63627169
4-bromo-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79689167
N-(3-aminocyclobutyl)-4-bromo-2-methylbenzamide
CID 43630056
2-amino-4-bromo-N-(1-propylpiperidin-4-yl)benzamide
CID 79722366
4-bromo-2-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451440
5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983
2,5-dibromo-N-(1-ethylpiperidin-4-yl)benzamide
CID 114371806
4-bromo-N-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1443803

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide (CID 63627498) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NC1CCN(CC(N)=S)CC1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide?
The InChIKey is MQNNTBYHMFEBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-10-8-11(16)2-3-13(10)15(20)18-12-4-6-19(7-5-12)9-14(17)21/h2-3,8,12H,4-7,9H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-bromo-2-methylbenzamide has a molecular weight of 370.32 g/mol, XLogP of 2.24, 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]-4-bromo-2-methylbenzamide is sourced from PubChem (CID 63627498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).