1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide

C14H16BrClN2OS2 — CID 107939043

IUPAC1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(C(=O)c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C14H16BrClN2OS2/c1-21-14(13(17)20)2-4-18(5-3-14)12(19)9-6-10(15)8-11(16)7-9/h6-8H,2-5H2,1H3,(H2,17,20)
InChIKeyZWBGWLSXCUUFOG-UHFFFAOYSA-N
MW407.79 g/mol
LogP3.73
Rot. Bonds3

About 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide

1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 107939043) has the molecular formula C14H16BrClN2OS2 and a molecular weight of 407.79 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID107939043
Molecular FormulaC14H16BrClN2OS2
Molecular Weight407.79 g/mol
Exact Mass405.96
IUPAC Name1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(C(=O)c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C14H16BrClN2OS2/c1-21-14(13(17)20)2-4-18(5-3-14)12(19)9-6-10(15)8-11(16)7-9/h6-8H,2-5H2,1H3,(H2,17,20)
InChIKeyZWBGWLSXCUUFOG-UHFFFAOYSA-N
XLogP3.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.79
LogP ≤ 53.73
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-5-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107952407
1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 107939042
(3-bromo-5-chlorophenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 107952405
1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 106861314
(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107940961
(3-bromo-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110407354
1-[4-(3-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 103826408
(3-bromo-5-chlorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812651
1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 66129114
1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 114343646
(3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314300
N-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetamide
CID 103826810

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide (CID 107939043) is 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide is CSC1(C(N)=S)CCN(C(=O)c2cc(Cl)cc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is ZWBGWLSXCUUFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2OS2/c1-21-14(13(17)20)2-4-18(5-3-14)12(19)9-6-10(15)8-11(16)7-9/h6-8H,2-5H2,1H3,(H2,17,20).
What are the key properties of 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 407.79 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 107939043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).