3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide

C14H19BrN2O3S — CID 20985116

IUPAC3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)cc(Br)c1OCCN1CCOCC1
InChIInChI=1S/C14H19BrN2O3S/c1-18-12-9-10(14(16)21)8-11(15)13(12)20-7-4-17-2-5-19-6-3-17/h8-9H,2-7H2,1H3,(H2,16,21)
InChIKeyIAIVESMSLFWVGY-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.80
Rot. Bonds6

About 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide

3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide (PubChem CID 20985116) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide
PubChem CID20985116
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)cc(Br)c1OCCN1CCOCC1
InChIInChI=1S/C14H19BrN2O3S/c1-18-12-9-10(14(16)21)8-11(15)13(12)20-7-4-17-2-5-19-6-3-17/h8-9H,2-7H2,1H3,(H2,16,21)
InChIKeyIAIVESMSLFWVGY-UHFFFAOYSA-N
XLogP1.80
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-butoxy-5-methoxybenzenecarbothioamide
CID 7745270
methyl 3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 58976806
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 43516741
3-bromo-5-ethoxy-4-(2-morpholin-4-ylethoxy)benzaldehyde
CID 22680018
4-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]morpholine
CID 2995112
2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]ethanamine
CID 22687397
2-[3-bromo-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60905299
N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 7315144
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
[[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]thiourea
CID 168535434
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide?
The IUPAC name of 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide (CID 20985116) is 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide?
The canonical SMILES for 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide is COc1cc(C(N)=S)cc(Br)c1OCCN1CCOCC1.
What is the InChIKey of 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide?
The InChIKey is IAIVESMSLFWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-18-12-9-10(14(16)21)8-11(15)13(12)20-7-4-17-2-5-19-6-3-17/h8-9H,2-7H2,1H3,(H2,16,21).
What are the key properties of 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide?
3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide has a molecular weight of 375.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide is sourced from PubChem (CID 20985116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).