5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide

C15H22BrN3S — CID 114891528

IUPAC5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCCCN1CCC(Nc2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H22BrN3S/c1-2-7-19-8-5-12(6-9-19)18-14-4-3-11(16)10-13(14)15(17)20/h3-4,10,12,18H,2,5-9H2,1H3,(H2,17,20)
InChIKeyRNGCYXIQEHJJDD-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.37
Rot. Bonds5

About 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide

5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide (PubChem CID 114891528) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
PubChem CID114891528
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCCCN1CCC(Nc2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H22BrN3S/c1-2-7-19-8-5-12(6-9-19)18-14-4-3-11(16)10-13(14)15(17)20/h3-4,10,12,18H,2,5-9H2,1H3,(H2,17,20)
InChIKeyRNGCYXIQEHJJDD-UHFFFAOYSA-N
XLogP3.37
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 63674899
5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891836
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 79513789
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701
3-bromo-4-[(1-propylpiperidin-4-yl)amino]benzoic acid
CID 82800456
N-(2,4-dibromophenyl)-1-ethylpiperidin-4-amine
CID 43683069
5-bromo-2-hydroxy-N-(1-propylpiperidin-4-yl)benzamide
CID 103603311
5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114891394
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973
4-amino-3-[(1-propylpiperidin-4-yl)amino]benzamide
CID 63356906

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide (CID 114891528) is 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide is CCCN1CCC(Nc2ccc(Br)cc2C(N)=S)CC1.
What is the InChIKey of 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide?
The InChIKey is RNGCYXIQEHJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-2-7-19-8-5-12(6-9-19)18-14-4-3-11(16)10-13(14)15(17)20/h3-4,10,12,18H,2,5-9H2,1H3,(H2,17,20).
What are the key properties of 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide?
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide has a molecular weight of 356.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).