[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea

C23H35FN6S — CID 91411054

IUPAC[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
SMILESCN(C)[C@@H]1CCN(c2cc(N3CC[C@@H]4CCCC[C@@H]4C3)c(F)cc2C=NNC(N)=S)C1
InChIInChI=1S/C23H35FN6S/c1-28(2)19-8-10-30(15-19)21-12-22(20(24)11-18(21)13-26-27-23(25)31)29-9-7-16-5-3-4-6-17(16)14-29/h11-13,16-17,19H,3-10,14-15H2,1-2H3,(H3,25,27,31)/t16-,17+,19+/m0/s1
InChIKeyHQIGGXNGCQTHQK-YQVWRLOYSA-N
MW446.64 g/mol
LogP3.15
Rot. Bonds5

About [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea

[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea (PubChem CID 91411054) has the molecular formula C23H35FN6S and a molecular weight of 446.64 g/mol. Its IUPAC name is [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
PubChem CID91411054
Molecular FormulaC23H35FN6S
Molecular Weight446.64 g/mol
Exact Mass446.26
IUPAC Name[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
SMILESCN(C)[C@@H]1CCN(c2cc(N3CC[C@@H]4CCCC[C@@H]4C3)c(F)cc2C=NNC(N)=S)C1
InChIInChI=1S/C23H35FN6S/c1-28(2)19-8-10-30(15-19)21-12-22(20(24)11-18(21)13-26-27-23(25)31)29-9-7-16-5-3-4-6-17(16)14-29/h11-13,16-17,19H,3-10,14-15H2,1-2H3,(H3,25,27,31)/t16-,17+,19+/m0/s1
InChIKeyHQIGGXNGCQTHQK-YQVWRLOYSA-N
XLogP3.15
TPSA60.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-fluoro-4-(4-pentan-3-ylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 91578981
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91450793
[[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572294
[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
CID 91504424
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91265250
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
CID 91055518
[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 76572627
[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 76572007
[[2,5-difluoro-4-[4-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 76572258
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524

Frequently Asked Questions

What is the IUPAC name of [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea (CID 91411054) is [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea is CN(C)[C@@H]1CCN(c2cc(N3CC[C@@H]4CCCC[C@@H]4C3)c(F)cc2C=NNC(N)=S)C1.
What is the InChIKey of [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The InChIKey is HQIGGXNGCQTHQK-YQVWRLOYSA-N. The full InChI is InChI=1S/C23H35FN6S/c1-28(2)19-8-10-30(15-19)21-12-22(20(24)11-18(21)13-26-27-23(25)31)29-9-7-16-5-3-4-6-17(16)14-29/h11-13,16-17,19H,3-10,14-15H2,1-2H3,(H3,25,27,31)/t16-,17+,19+/m0/s1.
What are the key properties of [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea has a molecular weight of 446.64 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 91411054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).