[[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

C26H41FN6S — CID 91578981

IUPAC[[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
SMILESCCC(CC)N1CCN(c2cc(N3CC[C@@H]4CCCC[C@@H]4C3)c(C=NNC(N)=S)cc2F)CC1
InChIInChI=1S/C26H41FN6S/c1-3-22(4-2)31-11-13-32(14-12-31)25-16-24(21(15-23(25)27)17-29-30-26(28)34)33-10-9-19-7-5-6-8-20(19)18-33/h15-17,19-20,22H,3-14,18H2,1-2H3,(H3,28,30,34)/t19-,20+/m0/s1
InChIKeyRFESSUTZNMDWQM-VQTJNVASSA-N
MW488.72 g/mol
LogP4.32
Rot. Bonds7

About [[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

[[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 (PubChem CID 91578981) has the molecular formula C26H41FN6S and a molecular weight of 488.72 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID91578981
Molecular FormulaC26H41FN6S
Molecular Weight488.72 g/mol
Exact Mass488.31
IUPAC Name[[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
SMILESCCC(CC)N1CCN(c2cc(N3CC[C@@H]4CCCC[C@@H]4C3)c(C=NNC(N)=S)cc2F)CC1
InChIInChI=1S/C26H41FN6S/c1-3-22(4-2)31-11-13-32(14-12-31)25-16-24(21(15-23(25)27)17-29-30-26(28)34)33-10-9-19-7-5-6-8-20(19)18-33/h15-17,19-20,22H,3-14,18H2,1-2H3,(H3,28,30,34)/t19-,20+/m0/s1
InChIKeyRFESSUTZNMDWQM-VQTJNVASSA-N
XLogP4.32
TPSA60.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.32
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

[[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
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[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-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91450793
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91265250
[[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
[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
CID 91055518
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691
[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91288592

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CCC(CC)N1CCN(c2cc(N3CC[C@@H]4CCCC[C@@H]4C3)c(C=NNC(N)=S)cc2F)CC1.
What is the InChIKey of [[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?
The InChIKey is RFESSUTZNMDWQM-VQTJNVASSA-N. The full InChI is InChI=1S/C26H41FN6S/c1-3-22(4-2)31-11-13-32(14-12-31)25-16-24(21(15-23(25)27)17-29-30-26(28)34)33-10-9-19-7-5-6-8-20(19)18-33/h15-17,19-20,22H,3-14,18H2,1-2H3,(H3,28,30,34)/t19-,20+/m0/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 488.72 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 91578981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).