4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide

C14H14BrNOS2 — CID 65471352

IUPAC4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H14BrNOS2/c1-8-3-10(14(16)18)4-9(2)13(8)17-6-12-5-11(15)7-19-12/h3-5,7H,6H2,1-2H3,(H2,16,18)
InChIKeyPBGLKHPFFCTAPT-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.34
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide

4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide (PubChem CID 65471352) has the molecular formula C14H14BrNOS2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
PubChem CID65471352
Molecular FormulaC14H14BrNOS2
Molecular Weight356.31 g/mol
Exact Mass354.97
IUPAC Name4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCc1cc(Br)cs1
InChIInChI=1S/C14H14BrNOS2/c1-8-3-10(14(16)18)4-9(2)13(8)17-6-12-5-11(15)7-19-12/h3-5,7H,6H2,1-2H3,(H2,16,18)
InChIKeyPBGLKHPFFCTAPT-UHFFFAOYSA-N
XLogP4.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518
4-bromo-2-[(2,6-dimethylphenoxy)methyl]thiophene
CID 63457355
4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
CID 63535500
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961197
4-bromo-2-[(4-bromo-3,5-dimethylphenoxy)methyl]thiophene
CID 107723788
5-[(4-bromothiophen-2-yl)methoxy]-2,4-dimethylaniline
CID 114088068
2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
CID 112610932
4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
CID 65471348
4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
CID 81105439
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322949

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide (CID 65471352) is 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide is Cc1cc(C(N)=S)cc(C)c1OCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The InChIKey is PBGLKHPFFCTAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS2/c1-8-3-10(14(16)18)4-9(2)13(8)17-6-12-5-11(15)7-19-12/h3-5,7H,6H2,1-2H3,(H2,16,18).
What are the key properties of 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide?
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide has a molecular weight of 356.31 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide is sourced from PubChem (CID 65471352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).