3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide

C14H20BrN3S — CID 82804418

IUPAC3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
SMILESCCCN1CCN(c2ccc(C(N)=S)cc2Br)CC1
InChIInChI=1S/C14H20BrN3S/c1-2-5-17-6-8-18(9-7-17)13-4-3-11(14(16)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H2,16,19)
InChIKeyMBAHUQCNAQWKGK-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.62
Rot. Bonds4

About 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide

3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 82804418) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
PubChem CID82804418
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
SMILESCCCN1CCN(c2ccc(C(N)=S)cc2Br)CC1
InChIInChI=1S/C14H20BrN3S/c1-2-5-17-6-8-18(9-7-17)13-4-3-11(14(16)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H2,16,19)
InChIKeyMBAHUQCNAQWKGK-UHFFFAOYSA-N
XLogP2.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.62
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-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
3-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 82805269
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide
CID 82805181
3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 82805295
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 43657971
3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
CID 82805205
6-(4-propylpiperazin-1-yl)pyridine-3-carbothioamide
CID 24709307
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
CID 62890022
3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide
CID 102743940
methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 66598169
3-bromo-4-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 82804146

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide (CID 82804418) is 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide is CCCN1CCN(c2ccc(C(N)=S)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is MBAHUQCNAQWKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-2-5-17-6-8-18(9-7-17)13-4-3-11(14(16)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H2,16,19).
What are the key properties of 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide?
3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 82804418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).