4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide

C13H20N2O2S — CID 104761774

IUPAC4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCOC(C)C)c1
InChIInChI=1S/C13H20N2O2S/c1-9(2)17-7-6-15-12-8-10(16-3)4-5-11(12)13(14)18/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,18)
InChIKeyQRVXIKLOAUPRBN-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.17
Rot. Bonds7

About 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide

4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide (PubChem CID 104761774) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
PubChem CID104761774
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCOC(C)C)c1
InChIInChI=1S/C13H20N2O2S/c1-9(2)17-7-6-15-12-8-10(16-3)4-5-11(12)13(14)18/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,18)
InChIKeyQRVXIKLOAUPRBN-UHFFFAOYSA-N
XLogP2.17
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 81305583
4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
CID 81306767
4-methoxy-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 62872602
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
CID 81306230
2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide
CID 81306093
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide (CID 104761774) is 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide is COc1ccc(C(N)=S)c(NCCOC(C)C)c1.
What is the InChIKey of 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide?
The InChIKey is QRVXIKLOAUPRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(2)17-7-6-15-12-8-10(16-3)4-5-11(12)13(14)18/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,18).
What are the key properties of 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide?
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide has a molecular weight of 268.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide is sourced from PubChem (CID 104761774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).