2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide

C14H20BrN3S — CID 107277398

IUPAC2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
SMILESCC(C)N1CCN(c2ccc(C(N)=S)c(Br)c2)CC1
InChIInChI=1S/C14H20BrN3S/c1-10(2)17-5-7-18(8-6-17)11-3-4-12(14(16)19)13(15)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,16,19)
InChIKeyWFLZBDJYFIXSIH-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.61
Rot. Bonds3

About 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide

2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 107277398) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
PubChem CID107277398
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
SMILESCC(C)N1CCN(c2ccc(C(N)=S)c(Br)c2)CC1
InChIInChI=1S/C14H20BrN3S/c1-10(2)17-5-7-18(8-6-17)11-3-4-12(14(16)19)13(15)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,16,19)
InChIKeyWFLZBDJYFIXSIH-UHFFFAOYSA-N
XLogP2.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.61
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

2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204
2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 60989507
3-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 82805269
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
2-chloro-N'-hydroxy-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
CID 76981695
2-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
CID 81279590
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide (CID 107277398) is 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide is CC(C)N1CCN(c2ccc(C(N)=S)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is WFLZBDJYFIXSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-10(2)17-5-7-18(8-6-17)11-3-4-12(14(16)19)13(15)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,16,19).
What are the key properties of 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide?
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107277398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).