N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide

C18H18N2O3S — CID 174541538

IUPACN-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC2COc3ccccc3O2)C(N)=S)cc1
InChIInChI=1S/C18H18N2O3S/c1-12-6-8-13(9-7-12)17(21)20(18(19)24)10-14-11-22-15-4-2-3-5-16(15)23-14/h2-9,14H,10-11H2,1H3,(H2,19,24)
InChIKeyPUBMPDNLOKLWGO-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.52
Rot. Bonds3

About N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide

N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide (PubChem CID 174541538) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide
PubChem CID174541538
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC2COc3ccccc3O2)C(N)=S)cc1
InChIInChI=1S/C18H18N2O3S/c1-12-6-8-13(9-7-12)17(21)20(18(19)24)10-14-11-22-15-4-2-3-5-16(15)23-14/h2-9,14H,10-11H2,1H3,(H2,19,24)
InChIKeyPUBMPDNLOKLWGO-UHFFFAOYSA-N
XLogP2.52
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide 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

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 51873142
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
4-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethoxy]benzamide
CID 8566164
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 46563445
(2S)-2-amino-N-cyclopropyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 96554779

Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide?
The IUPAC name of N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide (CID 174541538) is N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide.
What is the SMILES notation for N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide?
The canonical SMILES for N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide is Cc1ccc(C(=O)N(CC2COc3ccccc3O2)C(N)=S)cc1.
What is the InChIKey of N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide?
The InChIKey is PUBMPDNLOKLWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-6-8-13(9-7-12)17(21)20(18(19)24)10-14-11-22-15-4-2-3-5-16(15)23-14/h2-9,14H,10-11H2,1H3,(H2,19,24).
What are the key properties of N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide?
N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide has a molecular weight of 342.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide is sourced from PubChem (CID 174541538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).