[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea

C25H30ClFN6OS — CID 91055518

IUPAC[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
SMILESC[C@@H]1CN(c2cc(N3CCCC3)c(C=NNC(N)=S)cc2F)C[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN6OS/c1-16-14-32(15-17(2)33(16)24(34)18-5-7-20(26)8-6-18)23-12-22(31-9-3-4-10-31)19(11-21(23)27)13-29-30-25(28)35/h5-8,11-13,16-17H,3-4,9-10,14-15H2,1-2H3,(H3,28,30,35)/t16-,17+
InChIKeyDWCVMKBWLKVEEJ-CALCHBBNSA-N
MW517.07 g/mol
LogP3.99
Rot. Bonds5

About [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea

[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea (PubChem CID 91055518) has the molecular formula C25H30ClFN6OS and a molecular weight of 517.07 g/mol. Its IUPAC name is [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
PubChem CID91055518
Molecular FormulaC25H30ClFN6OS
Molecular Weight517.07 g/mol
Exact Mass516.19
IUPAC Name[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
SMILESC[C@@H]1CN(c2cc(N3CCCC3)c(C=NNC(N)=S)cc2F)C[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN6OS/c1-16-14-32(15-17(2)33(16)24(34)18-5-7-20(26)8-6-18)23-12-22(31-9-3-4-10-31)19(11-21(23)27)13-29-30-25(28)35/h5-8,11-13,16-17H,3-4,9-10,14-15H2,1-2H3,(H3,28,30,35)/t16-,17+
InChIKeyDWCVMKBWLKVEEJ-CALCHBBNSA-N
XLogP3.99
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 53.99
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-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
CID 91504424
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90904221
[[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-[(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-(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
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
[[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
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259

Frequently Asked Questions

What is the IUPAC name of [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea (CID 91055518) is [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea is C[C@@H]1CN(c2cc(N3CCCC3)c(C=NNC(N)=S)cc2F)C[C@H](C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea?
The InChIKey is DWCVMKBWLKVEEJ-CALCHBBNSA-N. The full InChI is InChI=1S/C25H30ClFN6OS/c1-16-14-32(15-17(2)33(16)24(34)18-5-7-20(26)8-6-18)23-12-22(31-9-3-4-10-31)19(11-21(23)27)13-29-30-25(28)35/h5-8,11-13,16-17H,3-4,9-10,14-15H2,1-2H3,(H3,28,30,35)/t16-,17+.
What are the key properties of [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea?
[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea has a molecular weight of 517.07 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea is sourced from PubChem (CID 91055518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).