3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide

C12H17NO4S2 — CID 63191504

IUPAC3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H17NO4S2/c1-16-11-8-9(12(13)18)4-5-10(11)17-6-3-7-19(2,14)15/h4-5,8H,3,6-7H2,1-2H3,(H2,13,18)
InChIKeyWDERYDIGNACEMM-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.14
Rot. Bonds7

About 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide

3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide (PubChem CID 63191504) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
PubChem CID63191504
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H17NO4S2/c1-16-11-8-9(12(13)18)4-5-10(11)17-6-3-7-19(2,14)15/h4-5,8H,3,6-7H2,1-2H3,(H2,13,18)
InChIKeyWDERYDIGNACEMM-UHFFFAOYSA-N
XLogP1.14
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide 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-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
5-amino-2-(3-methylsulfonylpropoxy)benzamide
CID 106956095
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide?
The IUPAC name of 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide (CID 63191504) is 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide is COc1cc(C(N)=S)ccc1OCCCS(C)(=O)=O.
What is the InChIKey of 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide?
The InChIKey is WDERYDIGNACEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-16-11-8-9(12(13)18)4-5-10(11)17-6-3-7-19(2,14)15/h4-5,8H,3,6-7H2,1-2H3,(H2,13,18).
What are the key properties of 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide?
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide has a molecular weight of 303.40 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide is sourced from PubChem (CID 63191504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).