(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione

C13H16BrNS — CID 3971938

IUPAC(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrNS/c1-10-6-8-15(9-7-10)13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyIKMFRFIHUFFRAB-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.86
Rot. Bonds1

About (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione

(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione (PubChem CID 3971938) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione
PubChem CID3971938
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC Name(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrNS/c1-10-6-8-15(9-7-10)13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyIKMFRFIHUFFRAB-UHFFFAOYSA-N
XLogP3.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3577905
N-(4-bromophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 47336374
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
2-(4-bromoanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54811108
[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372216
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 1260894
4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide
CID 111209940
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
N-(4-bromophenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959216
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880225

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione (CID 3971938) is (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione is CC1CCN(C(=S)c2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is IKMFRFIHUFFRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-10-6-8-15(9-7-10)13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3.
What are the key properties of (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione?
(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 298.25 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 3971938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).