4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide

C14H19BrN2OS — CID 107392722

IUPAC4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCOC1(C)CCCN(c2cc(Br)ccc2C(N)=S)C1
InChIInChI=1S/C14H19BrN2OS/c1-14(18-2)6-3-7-17(9-14)12-8-10(15)4-5-11(12)13(16)19/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,19)
InChIKeyXPKDOJCFVONQFG-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.09
Rot. Bonds3

About 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide

4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 107392722) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
PubChem CID107392722
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCOC1(C)CCCN(c2cc(Br)ccc2C(N)=S)C1
InChIInChI=1S/C14H19BrN2OS/c1-14(18-2)6-3-7-17(9-14)12-8-10(15)4-5-11(12)13(16)19/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,19)
InChIKeyXPKDOJCFVONQFG-UHFFFAOYSA-N
XLogP3.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.09
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-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-amino-2-(3-methoxy-3-methylpiperidin-1-yl)-N,N-dimethylbenzamide
CID 107390559
2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
CID 107392701
1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
CID 107394456
1-[4-bromo-2-(3,3-dimethylpiperidin-1-yl)phenyl]ethanone
CID 82967138
2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide
CID 107392715
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
(1R)-1-[3-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]ethanamine
CID 107393114
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline
CID 107390476

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide (CID 107392722) is 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide is COC1(C)CCCN(c2cc(Br)ccc2C(N)=S)C1.
What is the InChIKey of 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is XPKDOJCFVONQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-14(18-2)6-3-7-17(9-14)12-8-10(15)4-5-11(12)13(16)19/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,19).
What are the key properties of 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide?
4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107392722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).