quinazolin-4-ylthiourea

C9H8N4S — CID 22649288

IUPACquinazolin-4-ylthiourea
SMILESNC(=S)Nc1ncnc2ccccc12
InChIInChI=1S/C9H8N4S/c10-9(14)13-8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H3,10,11,12,13,14)
InChIKeyHKYMXPNZRPNCNW-UHFFFAOYSA-N
MW204.26 g/mol
LogP1.29
Rot. Bonds1

About quinazolin-4-ylthiourea

quinazolin-4-ylthiourea (PubChem CID 22649288) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is quinazolin-4-ylthiourea.

Molecular Properties

Compound Namequinazolin-4-ylthiourea
PubChem CID22649288
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Namequinazolin-4-ylthiourea
SMILESNC(=S)Nc1ncnc2ccccc12
InChIInChI=1S/C9H8N4S/c10-9(14)13-8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H3,10,11,12,13,14)
InChIKeyHKYMXPNZRPNCNW-UHFFFAOYSA-N
XLogP1.29
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinazolin-4-ylthiourea?
The IUPAC name of quinazolin-4-ylthiourea (CID 22649288) is quinazolin-4-ylthiourea.
What is the SMILES notation for quinazolin-4-ylthiourea?
The canonical SMILES for quinazolin-4-ylthiourea is NC(=S)Nc1ncnc2ccccc12.
What is the InChIKey of quinazolin-4-ylthiourea?
The InChIKey is HKYMXPNZRPNCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c10-9(14)13-8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H3,10,11,12,13,14).
What are the key properties of quinazolin-4-ylthiourea?
quinazolin-4-ylthiourea has a molecular weight of 204.26 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinazolin-4-ylthiourea is sourced from PubChem (CID 22649288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).