[[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea

C13H18N6O2 — CID 129421568

IUPAC[[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea
SMILESNC(=O)NN=C1C[C@@H]2[C@@H]3CC(=NNC(N)=O)[C@H]4[C@H]3C[C@H]2[C@@H]14
InChIInChI=1S/C13H18N6O2/c14-12(20)18-16-8-2-4-5-3-9(17-19-13(15)21)11-7(5)1-6(4)10(8)11/h4-7,10-11H,1-3H2,(H3,14,18,20)(H3,15,19,21)/t4-,5+,6-,7+,10+,11-
InChIKeyVGAPAJONVCYASD-LDGYJWSESA-N
MW290.33 g/mol
LogP-0.04
Rot. Bonds2

About [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea

[[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea (PubChem CID 129421568) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea.

Molecular Properties

Compound Name[[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea
PubChem CID129421568
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name[[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea
SMILESNC(=O)NN=C1C[C@@H]2[C@@H]3CC(=NNC(N)=O)[C@H]4[C@H]3C[C@H]2[C@@H]14
InChIInChI=1S/C13H18N6O2/c14-12(20)18-16-8-2-4-5-3-9(17-19-13(15)21)11-7(5)1-6(4)10(8)11/h4-7,10-11H,1-3H2,(H3,14,18,20)(H3,15,19,21)/t4-,5+,6-,7+,10+,11-
InChIKeyVGAPAJONVCYASD-LDGYJWSESA-N
XLogP-0.04
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea
CID 98541116
(NZ)-N-[(1R,2S,5R,6R,8S,9S,11Z)-11-hydroxyimino-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]hydroxylamine
CID 124833165
(NZ)-N-[(1S,2S,5R,6R,8R,9R,11Z)-11-hydroxyimino-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]hydroxylamine
CID 98393176
(NE)-N-[(1R,2S,5R,6R,8R,9R,11E)-11-hydroxyimino-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]hydroxylamine
CID 98192025
[(Z)-[(1S,4R,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanylidene]amino]urea
CID 7380767
[(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
CID 98537453
[(E)-[(1R,10R)-2-bicyclo[8.1.0]undecanylidene]amino]urea
CID 11896369
[(Z)-[(1S,5R)-2-bicyclo[3.3.1]nonanylidene]amino]urea
CID 23351879
[(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea
CID 6186522
[[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
CID 129445434
[[(1R,2S,3S,5R,6R,7R,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
CID 129445433
[(Z)-(2-bromocyclohexylidene)amino]urea
CID 6294921

Frequently Asked Questions

What is the IUPAC name of [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea?
The IUPAC name of [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea (CID 129421568) is [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea.
What is the SMILES notation for [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea?
The canonical SMILES for [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea is NC(=O)NN=C1C[C@@H]2[C@@H]3CC(=NNC(N)=O)[C@H]4[C@H]3C[C@H]2[C@@H]14.
What is the InChIKey of [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea?
The InChIKey is VGAPAJONVCYASD-LDGYJWSESA-N. The full InChI is InChI=1S/C13H18N6O2/c14-12(20)18-16-8-2-4-5-3-9(17-19-13(15)21)11-7(5)1-6(4)10(8)11/h4-7,10-11H,1-3H2,(H3,14,18,20)(H3,15,19,21)/t4-,5+,6-,7+,10+,11-.
What are the key properties of [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea?
[[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea has a molecular weight of 290.33 g/mol, XLogP of -0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea is sourced from PubChem (CID 129421568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).