5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide

C15H22BrN3S — CID 114891714

IUPAC5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide
SMILESCCC(C)N1CCN(c2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H22BrN3S/c1-3-11(2)18-6-8-19(9-7-18)14-5-4-12(16)10-13(14)15(17)20/h4-5,10-11H,3,6-9H2,1-2H3,(H2,17,20)
InChIKeyHMWNSRGUURPRBW-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.00
Rot. Bonds4

About 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide

5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 114891714) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide
PubChem CID114891714
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide
SMILESCCC(C)N1CCN(c2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H22BrN3S/c1-3-11(2)18-6-8-19(9-7-18)14-5-4-12(16)10-13(14)15(17)20/h4-5,10-11H,3,6-9H2,1-2H3,(H2,17,20)
InChIKeyHMWNSRGUURPRBW-UHFFFAOYSA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.00
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

5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511238
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 114891210
5-bromo-2-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarbothioamide
CID 114891992
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
1-butan-2-yl-4-(2,4-dimethylphenyl)piperazine
CID 173374498
3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 82797085
[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
CID 107532343

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide (CID 114891714) is 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide is CCC(C)N1CCN(c2ccc(Br)cc2C(N)=S)CC1.
What is the InChIKey of 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is HMWNSRGUURPRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-3-11(2)18-6-8-19(9-7-18)14-5-4-12(16)10-13(14)15(17)20/h4-5,10-11H,3,6-9H2,1-2H3,(H2,17,20).
What are the key properties of 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide?
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 356.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114891714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).