4-(3-bromophenoxy)-3-methylbenzenecarbothioamide

C14H12BrNOS — CID 54934108

IUPAC4-(3-bromophenoxy)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1Oc1cccc(Br)c1
InChIInChI=1S/C14H12BrNOS/c1-9-7-10(14(16)18)5-6-13(9)17-12-4-2-3-11(15)8-12/h2-8H,1H3,(H2,16,18)
InChIKeyJUHHKBMDVDEDAV-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.18
Rot. Bonds3

About 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide

4-(3-bromophenoxy)-3-methylbenzenecarbothioamide (PubChem CID 54934108) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-3-methylbenzenecarbothioamide
PubChem CID54934108
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name4-(3-bromophenoxy)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1Oc1cccc(Br)c1
InChIInChI=1S/C14H12BrNOS/c1-9-7-10(14(16)18)5-6-13(9)17-12-4-2-3-11(15)8-12/h2-8H,1H3,(H2,16,18)
InChIKeyJUHHKBMDVDEDAV-UHFFFAOYSA-N
XLogP4.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.18
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

4-(3-methoxyphenoxy)-3-methylbenzenecarbothioamide
CID 54933965
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
CID 82787330
N'-hydroxy-3-methyl-4-(3-methylphenoxy)benzenecarboximidamide
CID 54934539
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683
3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
4-(2-methylphenoxy)benzenecarbothioamide
CID 20985850
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189
5-bromo-2-(3-bromophenoxy)aniline
CID 29030936

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide (CID 54934108) is 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1Oc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide?
The InChIKey is JUHHKBMDVDEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c1-9-7-10(14(16)18)5-6-13(9)17-12-4-2-3-11(15)8-12/h2-8H,1H3,(H2,16,18).
What are the key properties of 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide?
4-(3-bromophenoxy)-3-methylbenzenecarbothioamide has a molecular weight of 322.23 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 54934108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).