3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide

C17H22BrNOS — CID 82786066

IUPAC3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
SMILESCC1(C)C2CCC1(C)C(Oc1ccc(C(N)=S)cc1Br)C2
InChIInChI=1S/C17H22BrNOS/c1-16(2)11-6-7-17(16,3)14(9-11)20-13-5-4-10(15(19)21)8-12(13)18/h4-5,8,11,14H,6-7,9H2,1-3H3,(H2,19,21)
InChIKeyMCSTZFZAJSHWNH-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.68
Rot. Bonds3

About 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide

3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide (PubChem CID 82786066) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
PubChem CID82786066
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
SMILESCC1(C)C2CCC1(C)C(Oc1ccc(C(N)=S)cc1Br)C2
InChIInChI=1S/C17H22BrNOS/c1-16(2)11-6-7-17(16,3)14(9-11)20-13-5-4-10(15(19)21)8-12(13)18/h4-5,8,11,14H,6-7,9H2,1-3H3,(H2,19,21)
InChIKeyMCSTZFZAJSHWNH-UHFFFAOYSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.68
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

3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
CID 107108954
(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 6581459
(1S,2S,4S)-1,7,7-trimethyl-2-[4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 99978546
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenol
CID 933415
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759
3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(carbamoylamino)methyl]benzoate
CID 75524889

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide (CID 82786066) is 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide is CC1(C)C2CCC1(C)C(Oc1ccc(C(N)=S)cc1Br)C2.
What is the InChIKey of 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide?
The InChIKey is MCSTZFZAJSHWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-16(2)11-6-7-17(16,3)14(9-11)20-13-5-4-10(15(19)21)8-12(13)18/h4-5,8,11,14H,6-7,9H2,1-3H3,(H2,19,21).
What are the key properties of 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide?
3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide has a molecular weight of 368.34 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide is sourced from PubChem (CID 82786066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).