2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide

C16H22BrN3S — CID 107277789

IUPAC2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(N3CCCCC3)C2)cc1Br
InChIInChI=1S/C16H22BrN3S/c17-15-10-12(4-5-14(15)16(18)21)20-9-6-13(11-20)19-7-2-1-3-8-19/h4-5,10,13H,1-3,6-9,11H2,(H2,18,21)
InChIKeyARTUSHOVKTYDTF-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.15
Rot. Bonds3

About 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide

2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 107277789) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID107277789
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(N3CCCCC3)C2)cc1Br
InChIInChI=1S/C16H22BrN3S/c17-15-10-12(4-5-14(15)16(18)21)20-9-6-13(11-20)19-7-2-1-3-8-19/h4-5,10,13H,1-3,6-9,11H2,(H2,18,21)
InChIKeyARTUSHOVKTYDTF-UHFFFAOYSA-N
XLogP3.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.15
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-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
2-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzamide
CID 138613100
[2-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 107274914
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-bromobenzoic acid
CID 107282051
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
CID 107278010
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carbothioamide
CID 115488588
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
3-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168101
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
1-(3-bromo-4-carbamoylphenyl)piperidine-4-carboxylic acid
CID 107275312

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide (CID 107277789) is 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCC(N3CCCCC3)C2)cc1Br.
What is the InChIKey of 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is ARTUSHOVKTYDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c17-15-10-12(4-5-14(15)16(18)21)20-9-6-13(11-20)19-7-2-1-3-8-19/h4-5,10,13H,1-3,6-9,11H2,(H2,18,21).
What are the key properties of 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide?
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 368.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107277789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).