1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea

C18H17N5O2S — CID 18271624

IUPAC1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea
SMILESO=C(Cn1c(=O)cnc2ccccc21)NNC(=S)NCc1ccccc1
InChIInChI=1S/C18H17N5O2S/c24-16(21-22-18(26)20-10-13-6-2-1-3-7-13)12-23-15-9-5-4-8-14(15)19-11-17(23)25/h1-9,11H,10,12H2,(H,21,24)(H2,20,22,26)
InChIKeyKAUFWGGEAACORY-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.09
Rot. Bonds4

About 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea

1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea (PubChem CID 18271624) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea
PubChem CID18271624
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea
SMILESO=C(Cn1c(=O)cnc2ccccc21)NNC(=S)NCc1ccccc1
InChIInChI=1S/C18H17N5O2S/c24-16(21-22-18(26)20-10-13-6-2-1-3-7-13)12-23-15-9-5-4-8-14(15)19-11-17(23)25/h1-9,11H,10,12H2,(H,21,24)(H2,20,22,26)
InChIKeyKAUFWGGEAACORY-UHFFFAOYSA-N
XLogP1.09
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N'-[2-(2-oxoquinoxalin-1-yl)acetyl]acetohydrazide
CID 31362779
N,N-dimethyl-4-[[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]methyl]benzamide
CID 134039211
2-(2-oxoquinoxalin-1-yl)-N-phenylacetamide
CID 4805436
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 27332914
2-(2-oxoquinoxalin-1-yl)-N-[4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]phenyl]acetamide
CID 166181883
2-(2-oxoquinoxalin-1-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 27168668
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55845388
N-(2-benzylphenyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 2469352
2-(1-methylbenzimidazol-2-yl)-N'-[2-(2-oxoquinoxalin-1-yl)acetyl]acetohydrazide
CID 18284100
2-(2-oxoquinoxalin-1-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 55737221
2-(2-oxoquinoxalin-1-yl)-N-pentylacetamide
CID 31482684
N-[3-(hydroxymethyl)phenyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 110877124

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea (CID 18271624) is 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea is O=C(Cn1c(=O)cnc2ccccc21)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea?
The InChIKey is KAUFWGGEAACORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c24-16(21-22-18(26)20-10-13-6-2-1-3-7-13)12-23-15-9-5-4-8-14(15)19-11-17(23)25/h1-9,11H,10,12H2,(H,21,24)(H2,20,22,26).
What are the key properties of 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea?
1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea has a molecular weight of 367.43 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 18271624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).