2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide

C15H23N3O2S — CID 106788800

IUPAC2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C15H23N3O2S/c1-5-18(10-14(19)17(2)3)9-11-6-7-12(15(16)21)13(8-11)20-4/h6-8H,5,9-10H2,1-4H3,(H2,16,21)
InChIKeyFQELKYZWYUELOL-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.24
Rot. Bonds7

About 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide

2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 106788800) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
PubChem CID106788800
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C15H23N3O2S/c1-5-18(10-14(19)17(2)3)9-11-6-7-12(15(16)21)13(8-11)20-4/h6-8H,5,9-10H2,1-4H3,(H2,16,21)
InChIKeyFQELKYZWYUELOL-UHFFFAOYSA-N
XLogP1.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.24
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-[ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 82978813
4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788847
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65343894
2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 43458823
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
2-[2-(2-carbamothioylphenoxy)ethyl-ethylamino]-N,N-dimethylacetamide
CID 61448716
2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 106788123
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide (CID 106788800) is 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)Cc1ccc(C(N)=S)c(OC)c1.
What is the InChIKey of 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is FQELKYZWYUELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-5-18(10-14(19)17(2)3)9-11-6-7-12(15(16)21)13(8-11)20-4/h6-8H,5,9-10H2,1-4H3,(H2,16,21).
What are the key properties of 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide?
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 309.44 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 106788800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).