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

C14H19BrN2OS — CID 82805149

IUPAC3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCCCC1COc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-11(17)9-18-13-6-5-10(14(16)19)8-12(13)15/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyDSTMKTDNGJZPMT-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.95
Rot. Bonds4

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

3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide (PubChem CID 82805149) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
PubChem CID82805149
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCCCC1COc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-11(17)9-18-13-6-5-10(14(16)19)8-12(13)15/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyDSTMKTDNGJZPMT-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

4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 114903767
3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide
CID 107912273
2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-carbothioamide
CID 81054789
5-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 114893352
3-fluoro-4-[(1-methylpiperidin-2-yl)methoxy]benzoic acid
CID 65469618
5-methyl-2-[(1-methylpiperidin-2-yl)methoxy]aniline
CID 65472061
[3-chloro-4-[(1-methylpiperidin-2-yl)methoxy]phenyl]methanamine
CID 65471883
5-bromo-4-fluoro-2-[(1-methylpiperidin-2-yl)methoxy]aniline
CID 66110381
3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740111
3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 107108942
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
5-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 107930849

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide (CID 82805149) is 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide is CN1CCCCC1COc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is DSTMKTDNGJZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-11(17)9-18-13-6-5-10(14(16)19)8-12(13)15/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19).
What are the key properties of 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
3-bromo-4-[(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 3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 82805149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).