4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide

C16H21BrN2S — CID 82804908

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1Br)C1CC2CCC1C2
InChIInChI=1S/C16H21BrN2S/c1-9(13-7-10-2-3-11(13)6-10)19-15-5-4-12(16(18)20)8-14(15)17/h4-5,8-11,13,19H,2-3,6-7H2,1H3,(H2,18,20)
InChIKeyKXFGBVKDGDHDET-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.32
Rot. Bonds4

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide

4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide (PubChem CID 82804908) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide
PubChem CID82804908
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1Br)C1CC2CCC1C2
InChIInChI=1S/C16H21BrN2S/c1-9(13-7-10-2-3-11(13)6-10)19-15-5-4-12(16(18)20)8-14(15)17/h4-5,8-11,13,19H,2-3,6-7H2,1H3,(H2,18,20)
InChIKeyKXFGBVKDGDHDET-UHFFFAOYSA-N
XLogP4.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide
CID 63518513
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79513138
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide
CID 107789958
4-amino-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-methylbenzamide
CID 63356476
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzenesulfonamide
CID 60712895
3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
CID 82804341
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline
CID 65341723
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzene-1,4-diamine
CID 43115419
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 43518470

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide (CID 82804908) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide is CC(Nc1ccc(C(N)=S)cc1Br)C1CC2CCC1C2.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide?
The InChIKey is KXFGBVKDGDHDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-9(13-7-10-2-3-11(13)6-10)19-15-5-4-12(16(18)20)8-14(15)17/h4-5,8-11,13,19H,2-3,6-7H2,1H3,(H2,18,20).
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide has a molecular weight of 353.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide is sourced from PubChem (CID 82804908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).