3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C14H17N3OS — CID 9031579

IUPAC3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCC(/C=N\n1c(=S)[nH]c2ccccc2c1=O)CC
InChIInChI=1S/C14H17N3OS/c1-3-10(4-2)9-15-17-13(18)11-7-5-6-8-12(11)16-14(17)19/h5-10H,3-4H2,1-2H3,(H,16,19)/b15-9-
InChIKeyAGWPQDMXYYEDNZ-DHDCSXOGSA-N
MW275.38 g/mol
LogP3.33
Rot. Bonds4

About 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 9031579) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID9031579
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCC(/C=N\n1c(=S)[nH]c2ccccc2c1=O)CC
InChIInChI=1S/C14H17N3OS/c1-3-10(4-2)9-15-17-13(18)11-7-5-6-8-12(11)16-14(17)19/h5-10H,3-4H2,1-2H3,(H,16,19)/b15-9-
InChIKeyAGWPQDMXYYEDNZ-DHDCSXOGSA-N
XLogP3.33
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-3-phenylpropylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031592
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
2-sulfanylidene-3-[(Z)-thiophen-3-ylmethylideneamino]-1H-quinazolin-4-one
CID 9031584
4-[(Z)-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)iminomethyl]benzoic acid
CID 9031519
3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031701
3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031745
3-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031963
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 45114792
3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031863

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 9031579) is 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is CCC(/C=N\n1c(=S)[nH]c2ccccc2c1=O)CC.
What is the InChIKey of 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is AGWPQDMXYYEDNZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-3-10(4-2)9-15-17-13(18)11-7-5-6-8-12(11)16-14(17)19/h5-10H,3-4H2,1-2H3,(H,16,19)/b15-9-.
What are the key properties of 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 275.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 9031579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).