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

C26H35FN6S — CID 91265250

IUPAC[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
SMILESCc1cccc(C2CCN(c3cc(N4CC[C@@H](N(C)C)C4)c(C=NNC(N)=S)cc3F)CC2)c1
InChIInChI=1S/C26H35FN6S/c1-18-5-4-6-20(13-18)19-7-10-32(11-8-19)25-15-24(33-12-9-22(17-33)31(2)3)21(14-23(25)27)16-29-30-26(28)34/h4-6,13-16,19,22H,7-12,17H2,1-3H3,(H3,28,30,34)/t22-/m1/s1
InChIKeyFXWFSJIQOOMKQJ-JOCHJYFZSA-N
MW482.67 g/mol
LogP3.83
Rot. Bonds6

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

[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 91265250) has the molecular formula C26H35FN6S and a molecular weight of 482.67 g/mol. Its IUPAC name is [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID91265250
Molecular FormulaC26H35FN6S
Molecular Weight482.67 g/mol
Exact Mass482.26
IUPAC Name[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
SMILESCc1cccc(C2CCN(c3cc(N4CC[C@@H](N(C)C)C4)c(C=NNC(N)=S)cc3F)CC2)c1
InChIInChI=1S/C26H35FN6S/c1-18-5-4-6-20(13-18)19-7-10-32(11-8-19)25-15-24(33-12-9-22(17-33)31(2)3)21(14-23(25)27)16-29-30-26(28)34/h4-6,13-16,19,22H,7-12,17H2,1-3H3,(H3,28,30,34)/t22-/m1/s1
InChIKeyFXWFSJIQOOMKQJ-JOCHJYFZSA-N
XLogP3.83
TPSA60.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.83
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-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea (CID 91265250) is [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea is Cc1cccc(C2CCN(c3cc(N4CC[C@@H](N(C)C)C4)c(C=NNC(N)=S)cc3F)CC2)c1.
What is the InChIKey of [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is FXWFSJIQOOMKQJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35FN6S/c1-18-5-4-6-20(13-18)19-7-10-32(11-8-19)25-15-24(33-12-9-22(17-33)31(2)3)21(14-23(25)27)16-29-30-26(28)34/h4-6,13-16,19,22H,7-12,17H2,1-3H3,(H3,28,30,34)/t22-/m1/s1.
What are the key properties of [[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea?
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 482.67 g/mol, XLogP of 3.83, 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-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 91265250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).