2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide

C11H13BrN2OS — CID 107277757

IUPAC2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(O)C2)cc1Br
InChIInChI=1S/C11H13BrN2OS/c12-10-5-7(1-2-9(10)11(13)16)14-4-3-8(15)6-14/h1-2,5,8,15H,3-4,6H2,(H2,13,16)
InChIKeyLQUWYJAZIOWVOE-UHFFFAOYSA-N
MW301.21 g/mol
LogP1.65
Rot. Bonds2

About 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide

2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 107277757) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
PubChem CID107277757
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(O)C2)cc1Br
InChIInChI=1S/C11H13BrN2OS/c12-10-5-7(1-2-9(10)11(13)16)14-4-3-8(15)6-14/h1-2,5,8,15H,3-4,6H2,(H2,13,16)
InChIKeyLQUWYJAZIOWVOE-UHFFFAOYSA-N
XLogP1.65
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 51.65
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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
CID 107278010
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
4-(4-aminopiperidin-1-yl)-2-bromobenzamide
CID 107280577
1-(3-bromo-4-carbamoylphenyl)piperidine-4-carboxylic acid
CID 107275312
(3S)-1-(4-bromophenyl)pyrrolidin-3-ol
CID 67148437
2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 107277783

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide (CID 107277757) is 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCC(O)C2)cc1Br.
What is the InChIKey of 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is LQUWYJAZIOWVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c12-10-5-7(1-2-9(10)11(13)16)14-4-3-8(15)6-14/h1-2,5,8,15H,3-4,6H2,(H2,13,16).
What are the key properties of 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide?
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 301.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107277757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).