(1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea

C25H31FN6O3S2 — CID 59466225

IUPAC(1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea
SMILESC/C(N)=N/C(=S)NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C25H31FN6O3S2/c1-17(32-11-3-4-19-16-20(26)5-10-23(19)32)24(33)31-14-12-30(13-15-31)21-6-8-22(9-7-21)37(34,35)29-25(36)28-18(2)27/h5-10,16-17H,3-4,11-15H2,1-2H3,(H3,27,28,29,36)/t17-/m1/s1
InChIKeyOLLMVHBEYDGQOC-QGZVFWFLSA-N
MW546.69 g/mol
LogP2.26
Rot. Bonds5

About (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea

(1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea (PubChem CID 59466225) has the molecular formula C25H31FN6O3S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea.

Molecular Properties

Compound Name(1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea
PubChem CID59466225
Molecular FormulaC25H31FN6O3S2
Molecular Weight546.69 g/mol
Exact Mass546.19
IUPAC Name(1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea
SMILESC/C(N)=N/C(=S)NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C25H31FN6O3S2/c1-17(32-11-3-4-19-16-20(26)5-10-23(19)32)24(33)31-14-12-30(13-15-31)21-6-8-22(9-7-21)37(34,35)29-25(36)28-18(2)27/h5-10,16-17H,3-4,11-15H2,1-2H3,(H3,27,28,29,36)/t17-/m1/s1
InChIKeyOLLMVHBEYDGQOC-QGZVFWFLSA-N
XLogP2.26
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea?
The IUPAC name of (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea (CID 59466225) is (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea.
What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea?
The canonical SMILES for (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea is C/C(N)=N/C(=S)NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(F)ccc43)CC2)cc1.
What is the InChIKey of (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea?
The InChIKey is OLLMVHBEYDGQOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31FN6O3S2/c1-17(32-11-3-4-19-16-20(26)5-10-23(19)32)24(33)31-14-12-30(13-15-31)21-6-8-22(9-7-21)37(34,35)29-25(36)28-18(2)27/h5-10,16-17H,3-4,11-15H2,1-2H3,(H3,27,28,29,36)/t17-/m1/s1.
What are the key properties of (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea?
(1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea has a molecular weight of 546.69 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea is sourced from PubChem (CID 59466225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).