N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H20N2O3S — CID 17099450

IUPACN-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-11-8-12(2)17(13(3)9-11)20-19(25)21-18(22)14-4-5-15-16(10-14)24-7-6-23-15/h4-5,8-10H,6-7H2,1-3H3,(H2,20,21,22,25)
InChIKeyDOQWLHPPXDOGTP-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.51
Rot. Bonds2

About N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 17099450) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID17099450
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-11-8-12(2)17(13(3)9-11)20-19(25)21-18(22)14-4-5-15-16(10-14)24-7-6-23-15/h4-5,8-10H,6-7H2,1-3H3,(H2,20,21,22,25)
InChIKeyDOQWLHPPXDOGTP-UHFFFAOYSA-N
XLogP3.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5346241
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4998426
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675
N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1048341
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099465
N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17100249
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 17099450) is N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc(C)c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DOQWLHPPXDOGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11-8-12(2)17(13(3)9-11)20-19(25)21-18(22)14-4-5-15-16(10-14)24-7-6-23-15/h4-5,8-10H,6-7H2,1-3H3,(H2,20,21,22,25).
What are the key properties of N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 17099450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).