4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide

C14H23N3O2S — CID 81305583

IUPAC4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
SMILESCOCCN(C)CCNc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C14H23N3O2S/c1-17(8-9-18-2)7-6-16-13-10-11(19-3)4-5-12(13)14(15)20/h4-5,10,16H,6-9H2,1-3H3,(H2,15,20)
InChIKeyNISHIXYAOAECJB-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.32
Rot. Bonds9

About 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide

4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide (PubChem CID 81305583) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
PubChem CID81305583
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
SMILESCOCCN(C)CCNc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C14H23N3O2S/c1-17(8-9-18-2)7-6-16-13-10-11(19-3)4-5-12(13)14(15)20/h4-5,10,16H,6-9H2,1-3H3,(H2,15,20)
InChIKeyNISHIXYAOAECJB-UHFFFAOYSA-N
XLogP1.32
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 107934923
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 113269668
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
CID 81306767
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
2-[2-[ethyl(methyl)amino]ethylamino]-4-methoxybenzoic acid
CID 81304682
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide (CID 81305583) is 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide is COCCN(C)CCNc1cc(OC)ccc1C(N)=S.
What is the InChIKey of 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide?
The InChIKey is NISHIXYAOAECJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-17(8-9-18-2)7-6-16-13-10-11(19-3)4-5-12(13)14(15)20/h4-5,10,16H,6-9H2,1-3H3,(H2,15,20).
What are the key properties of 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide?
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide has a molecular weight of 297.42 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide is sourced from PubChem (CID 81305583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).