5-bromo-2-(4-propylphenoxy)benzenecarbothioamide

C16H16BrNOS — CID 114892261

IUPAC5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
SMILESCCCc1ccc(Oc2ccc(Br)cc2C(N)=S)cc1
InChIInChI=1S/C16H16BrNOS/c1-2-3-11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)16(18)20/h4-10H,2-3H2,1H3,(H2,18,20)
InChIKeyNVCJWXQWXCHFPQ-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.83
Rot. Bonds5

About 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide

5-bromo-2-(4-propylphenoxy)benzenecarbothioamide (PubChem CID 114892261) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
PubChem CID114892261
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
SMILESCCCc1ccc(Oc2ccc(Br)cc2C(N)=S)cc1
InChIInChI=1S/C16H16BrNOS/c1-2-3-11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)16(18)20/h4-10H,2-3H2,1H3,(H2,18,20)
InChIKeyNVCJWXQWXCHFPQ-UHFFFAOYSA-N
XLogP4.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.83
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

5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
5-bromo-2-(4-butylphenoxy)benzenecarboximidamide
CID 114893367
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
2-(4-bromophenoxy)benzenecarbothioamide
CID 28602302
2,6-dimethyl-4-(4-propylphenoxy)pyridine-3-carbothioamide
CID 81035299
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
5-bromo-2-(4-ethoxyphenoxy)benzenecarboximidamide
CID 114893227

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide (CID 114892261) is 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide is CCCc1ccc(Oc2ccc(Br)cc2C(N)=S)cc1.
What is the InChIKey of 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide?
The InChIKey is NVCJWXQWXCHFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-2-3-11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)16(18)20/h4-10H,2-3H2,1H3,(H2,18,20).
What are the key properties of 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide?
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide has a molecular weight of 350.28 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-propylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 114892261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).