1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea

C27H20F2N6S — CID 169286552

IUPAC1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea
SMILESNc1ccc(CNC(=S)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)cn1
InChIInChI=1S/C27H20F2N6S/c28-19-6-2-17(3-7-19)25-26(18-4-8-20(29)9-5-18)35-23-13-21(10-11-22(23)34-25)33-27(36)32-15-16-1-12-24(30)31-14-16/h1-14H,15H2,(H2,30,31)(H2,32,33,36)
InChIKeyHSDNINKSGGOKCW-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.71
Rot. Bonds5

About 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea

1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea (PubChem CID 169286552) has the molecular formula C27H20F2N6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea.

Molecular Properties

Compound Name1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea
PubChem CID169286552
Molecular FormulaC27H20F2N6S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC Name1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea
SMILESNc1ccc(CNC(=S)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)cn1
InChIInChI=1S/C27H20F2N6S/c28-19-6-2-17(3-7-19)25-26(18-4-8-20(29)9-5-18)35-23-13-21(10-11-22(23)34-25)33-27(36)32-15-16-1-12-24(30)31-14-16/h1-14H,15H2,(H2,30,31)(H2,32,33,36)
InChIKeyHSDNINKSGGOKCW-UHFFFAOYSA-N
XLogP5.71
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea
CID 163372167
[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
CID 118453878
1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 25062914
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-[[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]methyl]-3-ethylurea
CID 170297200
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea
CID 156743585
4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2-chlorobenzamide
CID 86819891
1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
CID 126004026
1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 17279709
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate
CID 87327145
1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea
CID 134813904

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea?
The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea (CID 169286552) is 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea.
What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea?
The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea is Nc1ccc(CNC(=S)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)cn1.
What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea?
The InChIKey is HSDNINKSGGOKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6S/c28-19-6-2-17(3-7-19)25-26(18-4-8-20(29)9-5-18)35-23-13-21(10-11-22(23)34-25)33-27(36)32-15-16-1-12-24(30)31-14-16/h1-14H,15H2,(H2,30,31)(H2,32,33,36).
What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea?
1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea has a molecular weight of 498.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea is sourced from PubChem (CID 169286552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).