S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate

C14H21NO3S — CID 172819160

IUPACS-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SC)c(OCCCN(C)C)c1
InChIInChI=1S/C14H21NO3S/c1-15(2)8-5-9-18-13-10-11(17-3)6-7-12(13)14(16)19-4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyTZICVAKKARYIQM-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.53
Rot. Bonds7

About S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate

S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate (PubChem CID 172819160) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate
PubChem CID172819160
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameS-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)SC)c(OCCCN(C)C)c1
InChIInChI=1S/C14H21NO3S/c1-15(2)8-5-9-18-13-10-11(17-3)6-7-12(13)14(16)19-4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyTZICVAKKARYIQM-UHFFFAOYSA-N
XLogP2.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190
2-[[2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl]amino]acetic acid
CID 39293694
2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
CID 114525459
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide
CID 114525803
4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 22681936
1-[2-[2-(diethylamino)ethoxy]-4-methoxyphenyl]ethanone
CID 82002145
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
S-methyl 2-(ethylamino)-4-methoxybenzenecarbothioate
CID 14626447
2-(3-amino-3-oxopropoxy)-4-methoxybenzoic acid
CID 60712906
1-[4-methoxy-2-(2-methoxyethoxy)phenyl]propan-1-one
CID 67337211

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate?
The IUPAC name of S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate (CID 172819160) is S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate.
What is the SMILES notation for S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate?
The canonical SMILES for S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate is COc1ccc(C(=O)SC)c(OCCCN(C)C)c1.
What is the InChIKey of S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate?
The InChIKey is TZICVAKKARYIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-15(2)8-5-9-18-13-10-11(17-3)6-7-12(13)14(16)19-4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate?
S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate has a molecular weight of 283.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[3-(dimethylamino)propoxy]-4-methoxybenzenecarbothioate is sourced from PubChem (CID 172819160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).