(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea

C9H12N4OS — CID 135537937

IUPAC(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea
SMILESNC(=S)Nc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C9H12N4OS/c10-8(15)13-9-11-6-4-2-1-3-5(6)7(14)12-9/h1-4H2,(H4,10,11,12,13,14,15)
InChIKeyHZIVPGSILUOTLB-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.30
Rot. Bonds1

About (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea

(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea (PubChem CID 135537937) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea.

Molecular Properties

Compound Name(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea
PubChem CID135537937
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea
SMILESNC(=S)Nc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C9H12N4OS/c10-8(15)13-9-11-6-4-2-1-3-5(6)7(14)12-9/h1-4H2,(H4,10,11,12,13,14,15)
InChIKeyHZIVPGSILUOTLB-UHFFFAOYSA-N
XLogP0.30
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
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 (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea?
The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea (CID 135537937) is (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea.
What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea?
The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea is NC(=S)Nc1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea?
The InChIKey is HZIVPGSILUOTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c10-8(15)13-9-11-6-4-2-1-3-5(6)7(14)12-9/h1-4H2,(H4,10,11,12,13,14,15).
What are the key properties of (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea?
(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea has a molecular weight of 224.29 g/mol, XLogP of 0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)thiourea is sourced from PubChem (CID 135537937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).