N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

C18H28N3O4PS — CID 56697873

IUPACN-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCC(C)OP(=O)(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)OC(C)C
InChIInChI=1S/C18H28N3O4PS/c1-12(2)24-26(23,25-13(3)4)19-18(27)20-9-14-8-15(11-20)16-6-5-7-17(22)21(16)10-14/h5-7,12-15H,8-11H2,1-4H3,(H,19,23,27)
InChIKeyZOGXVCFTBAXIPT-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.10
Rot. Bonds5

About N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 56697873) has the molecular formula C18H28N3O4PS and a molecular weight of 413.48 g/mol. Its IUPAC name is N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

Compound NameN-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
PubChem CID56697873
Molecular FormulaC18H28N3O4PS
Molecular Weight413.48 g/mol
Exact Mass413.15
IUPAC NameN-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESCC(C)OP(=O)(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)OC(C)C
InChIInChI=1S/C18H28N3O4PS/c1-12(2)24-26(23,25-13(3)4)19-18(27)20-9-14-8-15(11-20)16-6-5-7-17(22)21(16)10-14/h5-7,12-15H,8-11H2,1-4H3,(H,19,23,27)
InChIKeyZOGXVCFTBAXIPT-UHFFFAOYSA-N
XLogP3.10
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315
N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3992645
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate
CID 154808306
(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40516348
(1S,9S)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 124775453
methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
(1R,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 133269059
4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
CID 44821173
(1R,9R)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064299

Frequently Asked Questions

What is the IUPAC name of N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The IUPAC name of N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 56697873) is N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.
What is the SMILES notation for N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The canonical SMILES for N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is CC(C)OP(=O)(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)OC(C)C.
What is the InChIKey of N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The InChIKey is ZOGXVCFTBAXIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N3O4PS/c1-12(2)24-26(23,25-13(3)4)19-18(27)20-9-14-8-15(11-20)16-6-5-7-17(22)21(16)10-14/h5-7,12-15H,8-11H2,1-4H3,(H,19,23,27).
What are the key properties of N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 413.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-di(propan-2-yloxy)phosphoryl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 56697873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).