3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide

C12H18N2O2S — CID 22685297

IUPAC3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1OCCN(C)C
InChIInChI=1S/C12H18N2O2S/c1-14(2)6-7-16-11-8-9(12(13)17)4-5-10(11)15-3/h4-5,8H,6-7H2,1-3H3,(H2,13,17)
InChIKeyIKWVLNXZGHRPEO-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.27
Rot. Bonds6

About 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide

3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide (PubChem CID 22685297) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
PubChem CID22685297
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1OCCN(C)C
InChIInChI=1S/C12H18N2O2S/c1-14(2)6-7-16-11-8-9(12(13)17)4-5-10(11)15-3/h4-5,8H,6-7H2,1-3H3,(H2,13,17)
InChIKeyIKWVLNXZGHRPEO-UHFFFAOYSA-N
XLogP1.27
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide 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

4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
4-[2-(dimethylamino)ethoxy]-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 74312872
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
2-[2-(dimethylamino)ethoxy]pyridine-4-carbothioamide
CID 61102474
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
(NE)-N-[1-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethylidene]hydroxylamine
CID 24711373
3-amino-4-methoxybenzenecarbothioamide
CID 91875277

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide?
The IUPAC name of 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide (CID 22685297) is 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)cc1OCCN(C)C.
What is the InChIKey of 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide?
The InChIKey is IKWVLNXZGHRPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(2)6-7-16-11-8-9(12(13)17)4-5-10(11)15-3/h4-5,8H,6-7H2,1-3H3,(H2,13,17).
What are the key properties of 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide?
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide has a molecular weight of 254.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 22685297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).