2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide

C16H26N2OS — CID 65339643

IUPAC2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(CN(CC(C)C)C(C)C)cc1C(N)=S
InChIInChI=1S/C16H26N2OS/c1-11(2)9-18(12(3)4)10-13-6-7-15(19-5)14(8-13)16(17)20/h6-8,11-12H,9-10H2,1-5H3,(H2,17,20)
InChIKeyJUSWJRSBZGCWRH-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.20
Rot. Bonds7

About 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide

2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide (PubChem CID 65339643) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
PubChem CID65339643
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(CN(CC(C)C)C(C)C)cc1C(N)=S
InChIInChI=1S/C16H26N2OS/c1-11(2)9-18(12(3)4)10-13-6-7-15(19-5)14(8-13)16(17)20/h6-8,11-12H,9-10H2,1-5H3,(H2,17,20)
InChIKeyJUSWJRSBZGCWRH-UHFFFAOYSA-N
XLogP3.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 65339120
2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339734
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
CID 103189034
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzonitrile
CID 65343975
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 106788809
5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065908
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62018369
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 54995973
5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65343894

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide (CID 65339643) is 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide is COc1ccc(CN(CC(C)C)C(C)C)cc1C(N)=S.
What is the InChIKey of 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is JUSWJRSBZGCWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-11(2)9-18(12(3)4)10-13-6-7-15(19-5)14(8-13)16(17)20/h6-8,11-12H,9-10H2,1-5H3,(H2,17,20).
What are the key properties of 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 294.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 65339643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).