4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide

C17H11N5OS2 — CID 135824906

IUPAC4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2nc(-c3ccccc3)ns2)nc2ccccc12
InChIInChI=1S/C17H11N5OS2/c23-15-11-8-4-5-9-12(11)18-14(19-15)16(24)21-17-20-13(22-25-17)10-6-2-1-3-7-10/h1-9H,(H,18,19,23)(H,20,21,22,24)
InChIKeyULCZGWFPYOBFRL-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.23
Rot. Bonds3

About 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide

4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide (PubChem CID 135824906) has the molecular formula C17H11N5OS2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound Name4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
PubChem CID135824906
Molecular FormulaC17H11N5OS2
Molecular Weight365.44 g/mol
Exact Mass365.04
IUPAC Name4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2nc(-c3ccccc3)ns2)nc2ccccc12
InChIInChI=1S/C17H11N5OS2/c23-15-11-8-4-5-9-12(11)18-14(19-15)16(24)21-17-20-13(22-25-17)10-6-2-1-3-7-10/h1-9H,(H,18,19,23)(H,20,21,22,24)
InChIKeyULCZGWFPYOBFRL-UHFFFAOYSA-N
XLogP3.23
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
CID 135745816
N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135824954
N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135554089
4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
CID 135812280
ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate
CID 135748626
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722019
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997
4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide
CID 135581190
4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722010
N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135582169
4-oxo-N-(1-phenylethyl)-3H-quinazoline-2-carboxamide
CID 135653744

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide?
The IUPAC name of 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide (CID 135824906) is 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide?
The canonical SMILES for 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide is O=c1[nH]c(C(=S)Nc2nc(-c3ccccc3)ns2)nc2ccccc12.
What is the InChIKey of 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide?
The InChIKey is ULCZGWFPYOBFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5OS2/c23-15-11-8-4-5-9-12(11)18-14(19-15)16(24)21-17-20-13(22-25-17)10-6-2-1-3-7-10/h1-9H,(H,18,19,23)(H,20,21,22,24).
What are the key properties of 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide?
4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide has a molecular weight of 365.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135824906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).