benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide

C32H26F4N4O6S2 — CID 163810869

IUPACbenzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
SMILESNc1ccc2c(c1)OC(F)(F)O2.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1.[2H]CC
InChIInChI=1S/C15H10F2N2O3S.C8H5NOS.C7H5F2NO2.C2H6/c16-15(17)21-11-7-6-10(8-12(11)22-15)18-14(23)19-13(20)9-4-2-1-3-5-9;10-8(9-6-11)7-4-2-1-3-5-7;8-7(9)11-5-2-1-4(10)3-6(5)12-7;1-2/h1-8H,(H2,18,19,20,23);1-5H;1-3H,10H2;1-2H3/i;;;1D
InChIKeyNNCRBTFUWHVSBF-PBJKEDEQSA-N
MW703.71 g/mol
LogP7.68
Rot. Bonds3

About benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide

benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide (PubChem CID 163810869) has the molecular formula C32H26F4N4O6S2 and a molecular weight of 703.71 g/mol. Its IUPAC name is benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Namebenzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
PubChem CID163810869
Molecular FormulaC32H26F4N4O6S2
Molecular Weight703.71 g/mol
Exact Mass703.13
IUPAC Namebenzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
SMILESNc1ccc2c(c1)OC(F)(F)O2.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1.[2H]CC
InChIInChI=1S/C15H10F2N2O3S.C8H5NOS.C7H5F2NO2.C2H6/c16-15(17)21-11-7-6-10(8-12(11)22-15)18-14(23)19-13(20)9-4-2-1-3-5-9;10-8(9-6-11)7-4-2-1-3-5-7;8-7(9)11-5-2-1-4(10)3-6(5)12-7;1-2/h1-8H,(H2,18,19,20,23);1-5H;1-3H,10H2;1-2H3/i;;;1D
InChIKeyNNCRBTFUWHVSBF-PBJKEDEQSA-N
XLogP7.68
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.71
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-dihydroxy-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
CID 146648080
8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide
CID 158654357
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea
CID 115573724
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321
N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 571626
4-benzoyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 1327317

Frequently Asked Questions

What is the IUPAC name of benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The IUPAC name of benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide (CID 163810869) is benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide is Nc1ccc2c(c1)OC(F)(F)O2.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1.[2H]CC.
What is the InChIKey of benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The InChIKey is NNCRBTFUWHVSBF-PBJKEDEQSA-N. The full InChI is InChI=1S/C15H10F2N2O3S.C8H5NOS.C7H5F2NO2.C2H6/c16-15(17)21-11-7-6-10(8-12(11)22-15)18-14(23)19-13(20)9-4-2-1-3-5-9;10-8(9-6-11)7-4-2-1-3-5-7;8-7(9)11-5-2-1-4(10)3-6(5)12-7;1-2/h1-8H,(H2,18,19,20,23);1-5H;1-3H,10H2;1-2H3/i;;;1D.
What are the key properties of benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide has a molecular weight of 703.71 g/mol, XLogP of 7.68, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 163810869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).