4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide

C14H19BrN2OS — CID 114903767

IUPAC4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCCCC1COc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-11(17)9-18-13-8-10(15)5-6-12(13)14(16)19/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyGLDIZFWHGFZZNP-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.95
Rot. Bonds4

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

4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide (PubChem CID 114903767) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
PubChem CID114903767
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCCCC1COc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-11(17)9-18-13-8-10(15)5-6-12(13)14(16)19/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyGLDIZFWHGFZZNP-UHFFFAOYSA-N
XLogP2.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 82805149
5-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 114893352
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-carbothioamide
CID 81054789
3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 107108942
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
CID 114891907
4-methoxy-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 81302746
4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
CID 114903718
5-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 107930849
5-methyl-2-[(1-methylpiperidin-2-yl)methoxy]aniline
CID 65472061
5-bromo-4-fluoro-2-[(1-methylpiperidin-2-yl)methoxy]aniline
CID 66110381
5-bromo-2-[(1-methylpiperidin-2-yl)methoxy]pyrimidine
CID 65469032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide (CID 114903767) is 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide is CN1CCCCC1COc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is GLDIZFWHGFZZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-11(17)9-18-13-8-10(15)5-6-12(13)14(16)19/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19).
What are the key properties of 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 114903767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).