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

C14H19BrN2OS — CID 102957989

IUPAC4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCOC1CN(c2cc(Br)ccc2C(N)=S)CCC1C
InChIInChI=1S/C14H19BrN2OS/c1-9-5-6-17(8-13(9)18-2)12-7-10(15)3-4-11(12)14(16)19/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,16,19)
InChIKeyGAEDTVSUJMRARG-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.94
Rot. Bonds3

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

4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 102957989) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
PubChem CID102957989
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCOC1CN(c2cc(Br)ccc2C(N)=S)CCC1C
InChIInChI=1S/C14H19BrN2OS/c1-9-5-6-17(8-13(9)18-2)12-7-10(15)3-4-11(12)14(16)19/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,16,19)
InChIKeyGAEDTVSUJMRARG-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107929353
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
CID 102955590
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533627

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide (CID 102957989) is 4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide is COC1CN(c2cc(Br)ccc2C(N)=S)CCC1C.
What is the InChIKey of 4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is GAEDTVSUJMRARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-9-5-6-17(8-13(9)18-2)12-7-10(15)3-4-11(12)14(16)19/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,16,19).
What are the key properties of 4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide?
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 2.94, 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-4-methylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 102957989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).