[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea

C24H31ClFN7S — CID 91504424

IUPAC[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
SMILESCN(C)[C@@H]1CCN(c2cc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)cc2C=NNC(N)=S)C1
InChIInChI=1S/C24H31ClFN7S/c1-30(2)20-7-8-33(16-20)22-14-23(21(26)13-17(22)15-28-29-24(27)34)32-11-9-31(10-12-32)19-5-3-18(25)4-6-19/h3-6,13-15,20H,7-12,16H2,1-2H3,(H3,27,29,34)/t20-/m1/s1
InChIKeyMPLJSJHHSBCMHX-HXUWFJFHSA-N
MW504.08 g/mol
LogP3.11
Rot. Bonds6

About [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea

[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea (PubChem CID 91504424) has the molecular formula C24H31ClFN7S and a molecular weight of 504.08 g/mol. Its IUPAC name is [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
PubChem CID91504424
Molecular FormulaC24H31ClFN7S
Molecular Weight504.08 g/mol
Exact Mass503.20
IUPAC Name[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
SMILESCN(C)[C@@H]1CCN(c2cc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)cc2C=NNC(N)=S)C1
InChIInChI=1S/C24H31ClFN7S/c1-30(2)20-7-8-33(16-20)22-14-23(21(26)13-17(22)15-28-29-24(27)34)32-11-9-31(10-12-32)19-5-3-18(25)4-6-19/h3-6,13-15,20H,7-12,16H2,1-2H3,(H3,27,29,34)/t20-/m1/s1
InChIKeyMPLJSJHHSBCMHX-HXUWFJFHSA-N
XLogP3.11
TPSA63.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.08
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572294
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91450793
[[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
[[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-[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
[[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
[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 76572627
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 76572687
[[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76571970

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea (CID 91504424) is [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea is CN(C)[C@@H]1CCN(c2cc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)cc2C=NNC(N)=S)C1.
What is the InChIKey of [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
The InChIKey is MPLJSJHHSBCMHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31ClFN7S/c1-30(2)20-7-8-33(16-20)22-14-23(21(26)13-17(22)15-28-29-24(27)34)32-11-9-31(10-12-32)19-5-3-18(25)4-6-19/h3-6,13-15,20H,7-12,16H2,1-2H3,(H3,27,29,34)/t20-/m1/s1.
What are the key properties of [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea?
[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea has a molecular weight of 504.08 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 91504424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).