N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H22N4O3S — CID 22777796

IUPACN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H22N4O3S/c1-13-18(14(2)26-25-13)11-15-3-6-17(7-4-15)23-22(30)24-21(27)16-5-8-19-20(12-16)29-10-9-28-19/h3-8,12H,9-11H2,1-2H3,(H,25,26)(H2,23,24,27,30)
InChIKeyXIJPNYUTADREAY-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.52
Rot. Bonds4

About N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 22777796) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID22777796
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H22N4O3S/c1-13-18(14(2)26-25-13)11-15-3-6-17(7-4-15)23-22(30)24-21(27)16-5-8-19-20(12-16)29-10-9-28-19/h3-8,12H,9-11H2,1-2H3,(H,25,26)(H2,23,24,27,30)
InChIKeyXIJPNYUTADREAY-UHFFFAOYSA-N
XLogP3.52
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113805
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17099398
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17112324
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 22775369
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4998426
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 22777796) is N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XIJPNYUTADREAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-18(14(2)26-25-13)11-15-3-6-17(7-4-15)23-22(30)24-21(27)16-5-8-19-20(12-16)29-10-9-28-19/h3-8,12H,9-11H2,1-2H3,(H,25,26)(H2,23,24,27,30).
What are the key properties of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 22777796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).