5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide

C16H27N3OS — CID 103189034

IUPAC5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCN(Cc1ccc(OC)c(C(N)=S)c1)C(C)CN(C)C
InChIInChI=1S/C16H27N3OS/c1-6-19(12(2)10-18(3)4)11-13-7-8-15(20-5)14(9-13)16(17)21/h7-9,12H,6,10-11H2,1-5H3,(H2,17,21)
InChIKeyMMIVJPUNTVTSNL-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.10
Rot. Bonds8

About 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide

5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 103189034) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID103189034
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCN(Cc1ccc(OC)c(C(N)=S)c1)C(C)CN(C)C
InChIInChI=1S/C16H27N3OS/c1-6-19(12(2)10-18(3)4)11-13-7-8-15(20-5)14(9-13)16(17)21/h7-9,12H,6,10-11H2,1-5H3,(H2,17,21)
InChIKeyMMIVJPUNTVTSNL-UHFFFAOYSA-N
XLogP2.10
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339734
2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 65339120
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65343894
5-[[cyclopentyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339590
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
4-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorophenol
CID 107694130
4-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]phenol
CID 103192624
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
2-[1-(dimethylamino)propan-2-yl-ethylamino]-1-(2-methoxy-5-methylphenyl)ethanol
CID 103190765
(2R)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanamide
CID 8912011

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide (CID 103189034) is 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide is CCN(Cc1ccc(OC)c(C(N)=S)c1)C(C)CN(C)C.
What is the InChIKey of 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is MMIVJPUNTVTSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-6-19(12(2)10-18(3)4)11-13-7-8-15(20-5)14(9-13)16(17)21/h7-9,12H,6,10-11H2,1-5H3,(H2,17,21).
What are the key properties of 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide?
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 309.48 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 103189034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).