[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea

C20H24N4OS — CID 7076852

IUPAC[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
SMILESCC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1C/C2=N/NC(N)=S
InChIInChI=1S/C20H24N4OS/c1-20(2)10-16-18(17(25)11-20)14(22-23-19(21)26)9-15-13-6-4-3-5-12(13)7-8-24(15)16/h3-6,15H,7-11H2,1-2H3,(H3,21,23,26)/b22-14-/t15-/m1/s1
InChIKeyLYUHTCXXPZHRBX-YZLQOSHFSA-N
MW368.51 g/mol
LogP2.82
Rot. Bonds1

About [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea

[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea (PubChem CID 7076852) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
PubChem CID7076852
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
SMILESCC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1C/C2=N/NC(N)=S
InChIInChI=1S/C20H24N4OS/c1-20(2)10-16-18(17(25)11-20)14(22-23-19(21)26)9-15-13-6-4-3-5-12(13)7-8-24(15)16/h3-6,15H,7-11H2,1-2H3,(H3,21,23,26)/b22-14-/t15-/m1/s1
InChIKeyLYUHTCXXPZHRBX-YZLQOSHFSA-N
XLogP2.82
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea with MolForge

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Related Compounds

[[(11bR)-9,10-dimethoxy-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
CID 162964799
[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
CID 6546115
(11bS)-13-hydroxyimino-9,10-dimethoxy-3,3-dimethyl-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-1-one
CID 171154009
13-hydroxyimino-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3828929
(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride
CID 52993234
4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 15895735
(12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione
CID 10960324
(8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride
CID 52993463
1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione
CID 102472388
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
(3E,11bR)-3-(dimethylaminomethylidene)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 1478903

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea (CID 7076852) is [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea is CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1C/C2=N/NC(N)=S.
What is the InChIKey of [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea?
The InChIKey is LYUHTCXXPZHRBX-YZLQOSHFSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-20(2)10-16-18(17(25)11-20)14(22-23-19(21)26)9-15-13-6-4-3-5-12(13)7-8-24(15)16/h3-6,15H,7-11H2,1-2H3,(H3,21,23,26)/b22-14-/t15-/m1/s1.
What are the key properties of [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea?
[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea has a molecular weight of 368.51 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea is sourced from PubChem (CID 7076852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).