hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate

C20H30N2O3S — CID 19189211

IUPAChexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C20H30N2O3S/c1-5-6-7-8-13-25-18(24)15-9-11-16(12-10-15)21-19(26)22-17(23)14-20(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H2,21,22,23,26)
InChIKeyGESCTRPACXTFPC-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.67
Rot. Bonds8

About hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate

hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate (PubChem CID 19189211) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namehexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
PubChem CID19189211
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Namehexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C20H30N2O3S/c1-5-6-7-8-13-25-18(24)15-9-11-16(12-10-15)21-19(26)22-17(23)14-20(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H2,21,22,23,26)
InChIKeyGESCTRPACXTFPC-UHFFFAOYSA-N
XLogP4.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate 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

ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189202
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
butyl 4-(decanoylamino)benzoate
CID 3404776
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate?
The IUPAC name of hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate (CID 19189211) is hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate.
What is the SMILES notation for hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate?
The canonical SMILES for hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate is CCCCCCOC(=O)c1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1.
What is the InChIKey of hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate?
The InChIKey is GESCTRPACXTFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-5-6-7-8-13-25-18(24)15-9-11-16(12-10-15)21-19(26)22-17(23)14-20(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H2,21,22,23,26).
What are the key properties of hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate?
hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate has a molecular weight of 378.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 19189211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).