S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate

C19H29NO3S — CID 166694909

IUPACS-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate
SMILESCSC(=O)CCCCCNC(=O)c1ccc(COCC(C)C)cc1
InChIInChI=1S/C19H29NO3S/c1-15(2)13-23-14-16-8-10-17(11-9-16)19(22)20-12-6-4-5-7-18(21)24-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,22)
InChIKeyXYBGWTABXFOFGD-UHFFFAOYSA-N
MW351.51 g/mol
LogP4.04
Rot. Bonds11

About S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate

S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate (PubChem CID 166694909) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate.

Molecular Properties

Compound NameS-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate
PubChem CID166694909
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC NameS-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate
SMILESCSC(=O)CCCCCNC(=O)c1ccc(COCC(C)C)cc1
InChIInChI=1S/C19H29NO3S/c1-15(2)13-23-14-16-8-10-17(11-9-16)19(22)20-12-6-4-5-7-18(21)24-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,22)
InChIKeyXYBGWTABXFOFGD-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate 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

Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-(methoxymethyl)benzamide
CID 16341507
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 891620
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
N-(4-phenylmethoxybut-2-ynyl)benzamide
CID 5461831
3,3-Dimethylbutan-2-yl 4-(cyclopropylmethylcarbamoyl)benzoate
CID 44532176
Methyl 4-{[(4-hydroxybutyl)amino]carbonyl}benzoate
CID 4381083
N-isopropyl-4-[(2,2,3,3-tetrafluoropropoxy)methyl]benzamide
CID 842473
Methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate
CID 47131795
3-(N-{[4-(ethoxycarbonyl)phenyl]methyl}carbamoyl)propanoic acid
CID 883266
Methyl 4-[[[2-[2-(diethylamino)-2-oxoethyl]sulfanylacetyl]amino]methyl]benzoate
CID 2538764

Frequently Asked Questions

What is the IUPAC name of S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate?
The IUPAC name of S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate (CID 166694909) is S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate.
What is the SMILES notation for S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate?
The canonical SMILES for S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate is CSC(=O)CCCCCNC(=O)c1ccc(COCC(C)C)cc1.
What is the InChIKey of S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate?
The InChIKey is XYBGWTABXFOFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-15(2)13-23-14-16-8-10-17(11-9-16)19(22)20-12-6-4-5-7-18(21)24-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,22).
What are the key properties of S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate?
S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate has a molecular weight of 351.51 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate is sourced from PubChem (CID 166694909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).