3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide

C12H16ClNOS — CID 83938122

IUPAC3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide
SMILESCOc1cc(C)c(Cl)c(C)c1CCC(N)=S
InChIInChI=1S/C12H16ClNOS/c1-7-6-10(15-3)9(4-5-11(14)16)8(2)12(7)13/h6H,4-5H2,1-3H3,(H2,14,16)
InChIKeyNEGUJCBDZBLZTJ-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.18
Rot. Bonds4

About 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide

3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide (PubChem CID 83938122) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide.

Molecular Properties

Compound Name3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide
PubChem CID83938122
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide
SMILESCOc1cc(C)c(Cl)c(C)c1CCC(N)=S
InChIInChI=1S/C12H16ClNOS/c1-7-6-10(15-3)9(4-5-11(14)16)8(2)12(7)13/h6H,4-5H2,1-3H3,(H2,14,16)
InChIKeyNEGUJCBDZBLZTJ-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide 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-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutan-2-ol
CID 82482793
N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115195431
ethyl N-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methyl]carbamate
CID 110782966
1-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethylamino]propan-2-ol
CID 112513727
N-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]methanesulfonamide
CID 110789568
1-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]-3-propan-2-ylurea
CID 110775927
3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
CID 98033447
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide
CID 83938124
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
CID 83937886
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-oxoacetamide
CID 116924450
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)propan-1-amine
CID 82265297
2-chloro-4-(chloromethyl)-1-methoxy-3,5-dimethylbenzene
CID 22754053

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide?
The IUPAC name of 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide (CID 83938122) is 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide.
What is the SMILES notation for 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide?
The canonical SMILES for 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide is COc1cc(C)c(Cl)c(C)c1CCC(N)=S.
What is the InChIKey of 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide?
The InChIKey is NEGUJCBDZBLZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-7-6-10(15-3)9(4-5-11(14)16)8(2)12(7)13/h6H,4-5H2,1-3H3,(H2,14,16).
What are the key properties of 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide?
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide has a molecular weight of 257.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide is sourced from PubChem (CID 83938122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).