S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate

C20H16N4OS — CID 175453363

IUPACS-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate
SMILESN#Cc1ccc(Nc2nc(SC(=O)C3CCC3)nc3ccccc23)cc1
InChIInChI=1S/C20H16N4OS/c21-12-13-8-10-15(11-9-13)22-18-16-6-1-2-7-17(16)23-20(24-18)26-19(25)14-4-3-5-14/h1-2,6-11,14H,3-5H2,(H,22,23,24)
InChIKeyNNLGRDBVPUYNIE-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.66
Rot. Bonds4

About S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate

S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate (PubChem CID 175453363) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate.

Molecular Properties

Compound NameS-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate
PubChem CID175453363
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC NameS-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate
SMILESN#Cc1ccc(Nc2nc(SC(=O)C3CCC3)nc3ccccc23)cc1
InChIInChI=1S/C20H16N4OS/c21-12-13-8-10-15(11-9-13)22-18-16-6-1-2-7-17(16)23-20(24-18)26-19(25)14-4-3-5-14/h1-2,6-11,14H,3-5H2,(H,22,23,24)
InChIKeyNNLGRDBVPUYNIE-UHFFFAOYSA-N
XLogP4.66
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine
CID 12994963
2-[4-(4-cyanoanilino)-7-fluoroquinazolin-2-yl]sulfanylacetic acid
CID 175453333
1-[2-(4-anilinoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 17434076
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
N-(4-methylphenyl)-2-methylsulfanylquinazolin-4-amine
CID 86199310
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41305732
4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
CID 22692967
[4-[(2-chloroquinazolin-4-yl)amino]phenyl]-piperidin-1-ylmethanone
CID 85471593
methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate
CID 175453328
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 41083741
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40967795
4-[(2-chloroquinazolin-4-yl)amino]phenol
CID 22692945

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate?
The IUPAC name of S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate (CID 175453363) is S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate.
What is the SMILES notation for S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate?
The canonical SMILES for S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate is N#Cc1ccc(Nc2nc(SC(=O)C3CCC3)nc3ccccc23)cc1.
What is the InChIKey of S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate?
The InChIKey is NNLGRDBVPUYNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c21-12-13-8-10-15(11-9-13)22-18-16-6-1-2-7-17(16)23-20(24-18)26-19(25)14-4-3-5-14/h1-2,6-11,14H,3-5H2,(H,22,23,24).
What are the key properties of S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate?
S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate has a molecular weight of 360.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-cyanoanilino)quinazolin-2-yl] cyclobutanecarbothioate is sourced from PubChem (CID 175453363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).