2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide

C14H19BrN2OS — CID 114881895

IUPAC2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N1CCCCC1CCO
InChIInChI=1S/C14H19BrN2OS/c15-11-5-3-6-12(13(11)14(16)19)17-8-2-1-4-10(17)7-9-18/h3,5-6,10,18H,1-2,4,7-9H2,(H2,16,19)
InChIKeyDJFQGOGPWFPTJT-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.82
Rot. Bonds4

About 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide

2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 114881895) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID114881895
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N1CCCCC1CCO
InChIInChI=1S/C14H19BrN2OS/c15-11-5-3-6-12(13(11)14(16)19)17-8-2-1-4-10(17)7-9-18/h3,5-6,10,18H,1-2,4,7-9H2,(H2,16,19)
InChIKeyDJFQGOGPWFPTJT-UHFFFAOYSA-N
XLogP2.82
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.82
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

2-chloro-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 55079597
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
CID 102726457
2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 114883654
2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 76945268
2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882512
2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide
CID 114882310
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345
N'-hydroxy-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43199962
5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 62493326
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148
2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid
CID 114880101

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide (CID 114881895) is 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1c(Br)cccc1N1CCCCC1CCO.
What is the InChIKey of 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is DJFQGOGPWFPTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c15-11-5-3-6-12(13(11)14(16)19)17-8-2-1-4-10(17)7-9-18/h3,5-6,10,18H,1-2,4,7-9H2,(H2,16,19).
What are the key properties of 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide?
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 114881895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).