4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide

C16H27N3OS — CID 106788847

IUPAC4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCCN(CCN(C)C)Cc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C16H27N3OS/c1-5-8-19(10-9-18(2)3)12-13-6-7-14(16(17)21)15(11-13)20-4/h6-7,11H,5,8-10,12H2,1-4H3,(H2,17,21)
InChIKeyUBZFXACLZZMWGH-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.10
Rot. Bonds9

About 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide

4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788847) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788847
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCCN(CCN(C)C)Cc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C16H27N3OS/c1-5-8-19(10-9-18(2)3)12-13-6-7-14(16(17)21)15(11-13)20-4/h6-7,11H,5,8-10,12H2,1-4H3,(H2,17,21)
InChIKeyUBZFXACLZZMWGH-UHFFFAOYSA-N
XLogP2.10
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788723
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 106788809
4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
2-bromo-4-[[2-(dimethylamino)ethyl-propylamino]methyl]-6-methoxyphenol
CID 82978596
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxybenzenecarboximidamide
CID 106790869

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide (CID 106788847) is 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide is CCCN(CCN(C)C)Cc1ccc(C(N)=S)c(OC)c1.
What is the InChIKey of 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is UBZFXACLZZMWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-5-8-19(10-9-18(2)3)12-13-6-7-14(16(17)21)15(11-13)20-4/h6-7,11H,5,8-10,12H2,1-4H3,(H2,17,21).
What are the key properties of 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide?
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 309.48 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).