N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide

C20H23N3OS — CID 135582169

IUPACN-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)NCC23CC4CC(CC(C4)C2)C3)nc2ccccc12
InChIInChI=1S/C20H23N3OS/c24-18-15-3-1-2-4-16(15)22-17(23-18)19(25)21-11-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,21,25)(H,22,23,24)
InChIKeyQDXQMZUJQPPJMM-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.40
Rot. Bonds3

About N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide

N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide (PubChem CID 135582169) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide
PubChem CID135582169
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)NCC23CC4CC(CC(C4)C2)C3)nc2ccccc12
InChIInChI=1S/C20H23N3OS/c24-18-15-3-1-2-4-16(15)22-17(23-18)19(25)21-11-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,21,25)(H,22,23,24)
InChIKeyQDXQMZUJQPPJMM-UHFFFAOYSA-N
XLogP3.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722019
2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135799564
4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
CID 135745816
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135824954
4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
CID 135824906
4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
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
N-(1-adamantylmethyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8981568
4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide
CID 135765746
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide?
The IUPAC name of N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide (CID 135582169) is N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide is O=c1[nH]c(C(=S)NCC23CC4CC(CC(C4)C2)C3)nc2ccccc12.
What is the InChIKey of N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide?
The InChIKey is QDXQMZUJQPPJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c24-18-15-3-1-2-4-16(15)22-17(23-18)19(25)21-11-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,21,25)(H,22,23,24).
What are the key properties of N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide?
N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide has a molecular weight of 353.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135582169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).