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

C18H17N5O2S — CID 164620695

IUPAC[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H17N5O2S/c19-18(26)22-21-16(24)11-23-15-9-5-4-8-13(15)20-14(17(23)25)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,24)(H3,19,22,26)
InChIKeyBBXNSTAOLUDAAN-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.85
Rot. Bonds4

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

[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea (PubChem CID 164620695) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea
PubChem CID164620695
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H17N5O2S/c19-18(26)22-21-16(24)11-23-15-9-5-4-8-13(15)20-14(17(23)25)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,24)(H3,19,22,26)
InChIKeyBBXNSTAOLUDAAN-UHFFFAOYSA-N
XLogP0.85
TPSA102.04 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 ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea?
The IUPAC name of [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea (CID 164620695) is [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea?
The canonical SMILES for [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea is NC(=S)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21.
What is the InChIKey of [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea?
The InChIKey is BBXNSTAOLUDAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c19-18(26)22-21-16(24)11-23-15-9-5-4-8-13(15)20-14(17(23)25)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,24)(H3,19,22,26).
What are the key properties of [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea?
[[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea has a molecular weight of 367.43 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3-benzyl-2-oxoquinoxalin-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 164620695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).