6-bromo-2-chloro-3-methoxybenzenecarbothioamide

C8H7BrClNOS — CID 134589009

IUPAC6-bromo-2-chloro-3-methoxybenzenecarbothioamide
SMILESCOc1ccc(Br)c(C(N)=S)c1Cl
InChIInChI=1S/C8H7BrClNOS/c1-12-5-3-2-4(9)6(7(5)10)8(11)13/h2-3H,1H3,(H2,11,13)
InChIKeyLRZZXIMCMUUXHN-UHFFFAOYSA-N
MW280.57 g/mol
LogP2.75
Rot. Bonds2

About 6-bromo-2-chloro-3-methoxybenzenecarbothioamide

6-bromo-2-chloro-3-methoxybenzenecarbothioamide (PubChem CID 134589009) has the molecular formula C8H7BrClNOS and a molecular weight of 280.57 g/mol. Its IUPAC name is 6-bromo-2-chloro-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name6-bromo-2-chloro-3-methoxybenzenecarbothioamide
PubChem CID134589009
Molecular FormulaC8H7BrClNOS
Molecular Weight280.57 g/mol
Exact Mass278.91
IUPAC Name6-bromo-2-chloro-3-methoxybenzenecarbothioamide
SMILESCOc1ccc(Br)c(C(N)=S)c1Cl
InChIInChI=1S/C8H7BrClNOS/c1-12-5-3-2-4(9)6(7(5)10)8(11)13/h2-3H,1H3,(H2,11,13)
InChIKeyLRZZXIMCMUUXHN-UHFFFAOYSA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 52.75
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-6-methoxybenzenecarbothioamide
CID 114882804
1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
CID 171368036
1-bromo-3-chloro-2,4-dimethoxybenzene
CID 53217015
6-bromo-3-chloro-2-fluorobenzenecarbothioamide
CID 83409721
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
2-amino-3-bromo-6-methoxybenzoic acid
CID 62378772
1-(6-amino-2-chloro-3-methoxyphenyl)ethanone
CID 171022433
2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
CID 114882920
2-bromo-4-chloro-1-methoxybenzene
CID 140982994
2,3-dichloro-4-methoxy-N'-methylbenzenecarboximidamide
CID 116827831
2,3-dichloro-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 82648135

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-3-methoxybenzenecarbothioamide?
The IUPAC name of 6-bromo-2-chloro-3-methoxybenzenecarbothioamide (CID 134589009) is 6-bromo-2-chloro-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 6-bromo-2-chloro-3-methoxybenzenecarbothioamide?
The canonical SMILES for 6-bromo-2-chloro-3-methoxybenzenecarbothioamide is COc1ccc(Br)c(C(N)=S)c1Cl.
What is the InChIKey of 6-bromo-2-chloro-3-methoxybenzenecarbothioamide?
The InChIKey is LRZZXIMCMUUXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNOS/c1-12-5-3-2-4(9)6(7(5)10)8(11)13/h2-3H,1H3,(H2,11,13).
What are the key properties of 6-bromo-2-chloro-3-methoxybenzenecarbothioamide?
6-bromo-2-chloro-3-methoxybenzenecarbothioamide has a molecular weight of 280.57 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 134589009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).