2-(azetidin-1-yl)-6-bromobenzenecarbothioamide

C10H11BrN2S — CID 130547148

IUPAC2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N1CCC1
InChIInChI=1S/C10H11BrN2S/c11-7-3-1-4-8(9(7)10(12)14)13-5-2-6-13/h1,3-4H,2,5-6H2,(H2,12,14)
InChIKeyUAWSTWYCBMUMFM-UHFFFAOYSA-N
MW271.18 g/mol
LogP2.29
Rot. Bonds2

About 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide

2-(azetidin-1-yl)-6-bromobenzenecarbothioamide (PubChem CID 130547148) has the molecular formula C10H11BrN2S and a molecular weight of 271.18 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
PubChem CID130547148
Molecular FormulaC10H11BrN2S
Molecular Weight271.18 g/mol
Exact Mass269.98
IUPAC Name2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N1CCC1
InChIInChI=1S/C10H11BrN2S/c11-7-3-1-4-8(9(7)10(12)14)13-5-2-6-13/h1,3-4H,2,5-6H2,(H2,12,14)
InChIKeyUAWSTWYCBMUMFM-UHFFFAOYSA-N
XLogP2.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 114882091
2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882048
2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide
CID 114882193
2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
CID 62502107
2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114882760
2-bromo-6-(3-propylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882699
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
CID 102726457
2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882512
2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide
CID 114882310
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 114881895
methyl 1-(3-bromo-2-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 114882581
2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404768

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide?
The IUPAC name of 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide (CID 130547148) is 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide.
What is the SMILES notation for 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide?
The canonical SMILES for 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide is NC(=S)c1c(Br)cccc1N1CCC1.
What is the InChIKey of 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide?
The InChIKey is UAWSTWYCBMUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2S/c11-7-3-1-4-8(9(7)10(12)14)13-5-2-6-13/h1,3-4H,2,5-6H2,(H2,12,14).
What are the key properties of 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide?
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide has a molecular weight of 271.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-6-bromobenzenecarbothioamide is sourced from PubChem (CID 130547148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).