3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide

C17H18BrNOS — CID 82787330

IUPAC3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
SMILESCC(C)(C)c1cccc(Oc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C17H18BrNOS/c1-17(2,3)12-5-4-6-13(10-12)20-15-8-7-11(16(19)21)9-14(15)18/h4-10H,1-3H3,(H2,19,21)
InChIKeyQETWMSDLTOTXQO-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.17
Rot. Bonds3

About 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide

3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide (PubChem CID 82787330) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
PubChem CID82787330
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
SMILESCC(C)(C)c1cccc(Oc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C17H18BrNOS/c1-17(2,3)12-5-4-6-13(10-12)20-15-8-7-11(16(19)21)9-14(15)18/h4-10H,1-3H3,(H2,19,21)
InChIKeyQETWMSDLTOTXQO-UHFFFAOYSA-N
XLogP5.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.17
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-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
4-(3-bromophenoxy)-3-methylbenzenecarbothioamide
CID 54934108
3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
CID 82803754
3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 82804589
3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
4-(3-methoxyphenoxy)-3-methylbenzenecarbothioamide
CID 54933965
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline
CID 66111747
3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683
3-bromo-4-(3-methoxyphenoxy)benzenecarboximidamide
CID 82799441

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide (CID 82787330) is 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide is CC(C)(C)c1cccc(Oc2ccc(C(N)=S)cc2Br)c1.
What is the InChIKey of 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide?
The InChIKey is QETWMSDLTOTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-17(2,3)12-5-4-6-13(10-12)20-15-8-7-11(16(19)21)9-14(15)18/h4-10H,1-3H3,(H2,19,21).
What are the key properties of 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide?
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide has a molecular weight of 364.31 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 82787330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).