[(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea

C10H13N3O — CID 98541116

IUPAC[(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea
SMILESNC(=O)N/N=C1\C[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@H]4[C@@H]13
InChIInChI=1S/C10H13N3O/c11-10(14)13-12-6-2-4-3-1-5-7(4)9(5)8(3)6/h3-5,7-9H,1-2H2,(H3,11,13,14)/b12-6+/t3-,4+,5+,7-,8-,9-/m1/s1
InChIKeyGBWINHSBPKVUGH-MAVQNYRUSA-N
MW191.23 g/mol
LogP0.54
Rot. Bonds1

About [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea

[(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea (PubChem CID 98541116) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea
PubChem CID98541116
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name[(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea
SMILESNC(=O)N/N=C1\C[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@H]4[C@@H]13
InChIInChI=1S/C10H13N3O/c11-10(14)13-12-6-2-4-3-1-5-7(4)9(5)8(3)6/h3-5,7-9H,1-2H2,(H3,11,13,14)/b12-6+/t3-,4+,5+,7-,8-,9-/m1/s1
InChIKeyGBWINHSBPKVUGH-MAVQNYRUSA-N
XLogP0.54
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[[(1R,2S,5S,6S,8R,9R)-11-(carbamoylhydrazinylidene)-3-tetracyclo[6.3.0.02,6.05,9]undecanylidene]amino]urea
CID 129421568
[(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
[[(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)-[(1S,4R,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanylidene]amino]urea
CID 7380767
[(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
[(Z)-(2-methylcyclohexylidene)amino]urea
CID 5374162
[(Z)-(2-bromocyclohexylidene)amino]urea
CID 6294921
[(E)-(3-methyl-2,6-diphenylselenan-4-ylidene)amino]urea
CID 11825208
[[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 7369295

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea?
The IUPAC name of [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea (CID 98541116) is [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea.
What is the SMILES notation for [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea?
The canonical SMILES for [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea is NC(=O)N/N=C1\C[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@H]4[C@@H]13.
What is the InChIKey of [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea?
The InChIKey is GBWINHSBPKVUGH-MAVQNYRUSA-N. The full InChI is InChI=1S/C10H13N3O/c11-10(14)13-12-6-2-4-3-1-5-7(4)9(5)8(3)6/h3-5,7-9H,1-2H2,(H3,11,13,14)/b12-6+/t3-,4+,5+,7-,8-,9-/m1/s1.
What are the key properties of [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea?
[(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea has a molecular weight of 191.23 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,2S,3R,4S,6R,7S)-8-tetracyclo[4.3.0.02,4.03,7]nonanylidene]amino]urea is sourced from PubChem (CID 98541116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).