2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide

C14H19BrN2OS — CID 107278359

IUPAC2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCN2CCCCC2)cc1Br
InChIInChI=1S/C14H19BrN2OS/c15-13-10-11(4-5-12(13)14(16)19)18-9-8-17-6-2-1-3-7-17/h4-5,10H,1-3,6-9H2,(H2,16,19)
InChIKeyIGAJVQQUITXSOF-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.95
Rot. Bonds5

About 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide

2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide (PubChem CID 107278359) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
PubChem CID107278359
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCN2CCCCC2)cc1Br
InChIInChI=1S/C14H19BrN2OS/c15-13-10-11(4-5-12(13)14(16)19)18-9-8-17-6-2-1-3-7-17/h4-5,10H,1-3,6-9H2,(H2,16,19)
InChIKeyIGAJVQQUITXSOF-UHFFFAOYSA-N
XLogP2.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 107279595
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-chloro-N'-hydroxy-4-(2-piperidin-1-ylethoxy)benzenecarboximidamide
CID 76981662
2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 107278453
2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide
CID 80512741
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide (CID 107278359) is 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide is NC(=S)c1ccc(OCCN2CCCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The InChIKey is IGAJVQQUITXSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c15-13-10-11(4-5-12(13)14(16)19)18-9-8-17-6-2-1-3-7-17/h4-5,10H,1-3,6-9H2,(H2,16,19).
What are the key properties of 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide is sourced from PubChem (CID 107278359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).