3-bromo-4-butoxy-5-methoxybenzenecarbothioamide

C12H16BrNO2S — CID 7745270

IUPAC3-bromo-4-butoxy-5-methoxybenzenecarbothioamide
SMILESCCCCOc1c(Br)cc(C(N)=S)cc1OC
InChIInChI=1S/C12H16BrNO2S/c1-3-4-5-16-11-9(13)6-8(12(14)17)7-10(11)15-2/h6-7H,3-5H2,1-2H3,(H2,14,17)
InChIKeyZRNUQDJMWMGCCD-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.27
Rot. Bonds6

About 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide

3-bromo-4-butoxy-5-methoxybenzenecarbothioamide (PubChem CID 7745270) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-5-methoxybenzenecarbothioamide
PubChem CID7745270
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-bromo-4-butoxy-5-methoxybenzenecarbothioamide
SMILESCCCCOc1c(Br)cc(C(N)=S)cc1OC
InChIInChI=1S/C12H16BrNO2S/c1-3-4-5-16-11-9(13)6-8(12(14)17)7-10(11)15-2/h6-7H,3-5H2,1-2H3,(H2,14,17)
InChIKeyZRNUQDJMWMGCCD-UHFFFAOYSA-N
XLogP3.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide
CID 20985116
4-butoxy-3,5-dimethoxybenzamide
CID 3027029
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
1-bromo-3-methoxy-5-methyl-2-propoxybenzene
CID 19887974
(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
CID 7832383
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide (CID 7745270) is 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide is CCCCOc1c(Br)cc(C(N)=S)cc1OC.
What is the InChIKey of 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide?
The InChIKey is ZRNUQDJMWMGCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-3-4-5-16-11-9(13)6-8(12(14)17)7-10(11)15-2/h6-7H,3-5H2,1-2H3,(H2,14,17).
What are the key properties of 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide?
3-bromo-4-butoxy-5-methoxybenzenecarbothioamide has a molecular weight of 318.24 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 7745270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).