2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide

C14H10BrClFNOS — CID 107535661

IUPAC2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)c(Br)c2F)c(Cl)c1
InChIInChI=1S/C14H10BrClFNOS/c1-7-2-4-10(9(16)6-7)19-11-5-3-8(14(18)20)12(15)13(11)17/h2-6H,1H3,(H2,18,20)
InChIKeyRSQCPSLQAHUWTE-UHFFFAOYSA-N
MW374.66 g/mol
LogP4.98
Rot. Bonds3

About 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide

2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide (PubChem CID 107535661) has the molecular formula C14H10BrClFNOS and a molecular weight of 374.66 g/mol. Its IUPAC name is 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide
PubChem CID107535661
Molecular FormulaC14H10BrClFNOS
Molecular Weight374.66 g/mol
Exact Mass372.93
IUPAC Name2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)c(Br)c2F)c(Cl)c1
InChIInChI=1S/C14H10BrClFNOS/c1-7-2-4-10(9(16)6-7)19-11-5-3-8(14(18)20)12(15)13(11)17/h2-6H,1H3,(H2,18,20)
InChIKeyRSQCPSLQAHUWTE-UHFFFAOYSA-N
XLogP4.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 54.98
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

2-bromo-4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107535581
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
2-bromo-3-fluoro-4-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 107536673
4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285477
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-(4-bromo-2-chlorophenoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938807
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide
CID 107535648

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide (CID 107535661) is 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide is Cc1ccc(Oc2ccc(C(N)=S)c(Br)c2F)c(Cl)c1.
What is the InChIKey of 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is RSQCPSLQAHUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNOS/c1-7-2-4-10(9(16)6-7)19-11-5-3-8(14(18)20)12(15)13(11)17/h2-6H,1H3,(H2,18,20).
What are the key properties of 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide?
2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide has a molecular weight of 374.66 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).