[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea

C25H32F2N6S — CID 91450793

IUPAC[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
SMILESCN(C)[C@@H]1CCN(c2cc(N3CCC(c4ccc(F)cc4)CC3)c(F)cc2C=NNC(N)=S)C1
InChIInChI=1S/C25H32F2N6S/c1-31(2)21-9-12-33(16-21)23-14-24(22(27)13-19(23)15-29-30-25(28)34)32-10-7-18(8-11-32)17-3-5-20(26)6-4-17/h3-6,13-15,18,21H,7-12,16H2,1-2H3,(H3,28,30,34)/t21-/m1/s1
InChIKeyJTTISIMYKQKFKZ-OAQYLSRUSA-N
MW486.64 g/mol
LogP3.66
Rot. Bonds6

About [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea

[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 91450793) has the molecular formula C25H32F2N6S and a molecular weight of 486.64 g/mol. Its IUPAC name is [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID91450793
Molecular FormulaC25H32F2N6S
Molecular Weight486.64 g/mol
Exact Mass486.24
IUPAC Name[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
SMILESCN(C)[C@@H]1CCN(c2cc(N3CCC(c4ccc(F)cc4)CC3)c(F)cc2C=NNC(N)=S)C1
InChIInChI=1S/C25H32F2N6S/c1-31(2)21-9-12-33(16-21)23-14-24(22(27)13-19(23)15-29-30-25(28)34)32-10-7-18(8-11-32)17-3-5-20(26)6-4-17/h3-6,13-15,18,21H,7-12,16H2,1-2H3,(H3,28,30,34)/t21-/m1/s1
InChIKeyJTTISIMYKQKFKZ-OAQYLSRUSA-N
XLogP3.66
TPSA60.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea (CID 91450793) is [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea is CN(C)[C@@H]1CCN(c2cc(N3CCC(c4ccc(F)cc4)CC3)c(F)cc2C=NNC(N)=S)C1.
What is the InChIKey of [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is JTTISIMYKQKFKZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32F2N6S/c1-31(2)21-9-12-33(16-21)23-14-24(22(27)13-19(23)15-29-30-25(28)34)32-10-7-18(8-11-32)17-3-5-20(26)6-4-17/h3-6,13-15,18,21H,7-12,16H2,1-2H3,(H3,28,30,34)/t21-/m1/s1.
What are the key properties of [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea?
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 486.64 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 91450793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).