2-bromo-4,5-dimethoxybenzenecarbothioamide

C9H10BrNO2S — CID 60925363

IUPAC2-bromo-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(Br)c(C(N)=S)cc1OC
InChIInChI=1S/C9H10BrNO2S/c1-12-7-3-5(9(11)14)6(10)4-8(7)13-2/h3-4H,1-2H3,(H2,11,14)
InChIKeyIFMOUFUNIDWDJX-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.10
Rot. Bonds3

About 2-bromo-4,5-dimethoxybenzenecarbothioamide

2-bromo-4,5-dimethoxybenzenecarbothioamide (PubChem CID 60925363) has the molecular formula C9H10BrNO2S and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxybenzenecarbothioamide
PubChem CID60925363
Molecular FormulaC9H10BrNO2S
Molecular Weight276.16 g/mol
Exact Mass274.96
IUPAC Name2-bromo-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(Br)c(C(N)=S)cc1OC
InChIInChI=1S/C9H10BrNO2S/c1-12-7-3-5(9(11)14)6(10)4-8(7)13-2/h3-4H,1-2H3,(H2,11,14)
InChIKeyIFMOUFUNIDWDJX-UHFFFAOYSA-N
XLogP2.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.10
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

2-amino-4,5-dimethoxybenzenecarbothioamide
CID 82673739
2-bromo-4,5-dimethoxybenzenecarboximidamide
CID 60926806
(2-bromo-4,5-dimethoxyphenyl)-(2,5-dibromo-3,4-dimethoxyphenyl)methanone
CID 129012237
2-bromo-4-chloro-5-methoxybenzamide
CID 68605828
2-bromo-4,5-dichlorobenzenecarbothioamide
CID 134588977
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
CID 142747640
4-bromo-5-methoxy-2-methylbenzamide
CID 168987253
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-N,4,5-trimethoxy-N-methylbenzamide
CID 90127344
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxybenzenecarbothioamide?
The IUPAC name of 2-bromo-4,5-dimethoxybenzenecarbothioamide (CID 60925363) is 2-bromo-4,5-dimethoxybenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxybenzenecarbothioamide?
The canonical SMILES for 2-bromo-4,5-dimethoxybenzenecarbothioamide is COc1cc(Br)c(C(N)=S)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxybenzenecarbothioamide?
The InChIKey is IFMOUFUNIDWDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-12-7-3-5(9(11)14)6(10)4-8(7)13-2/h3-4H,1-2H3,(H2,11,14).
What are the key properties of 2-bromo-4,5-dimethoxybenzenecarbothioamide?
2-bromo-4,5-dimethoxybenzenecarbothioamide has a molecular weight of 276.16 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxybenzenecarbothioamide is sourced from PubChem (CID 60925363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).