N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

C18H23N3O2S — CID 866374

IUPACN-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1
InChIInChI=1S/C18H23N3O2S/c22-16(19-13-7-2-1-3-8-13)11-6-12-21-17(23)14-9-4-5-10-15(14)20-18(21)24/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,19,22)(H,20,24)
InChIKeyDUFUTSZNVXARRN-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.29
Rot. Bonds5

About N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (PubChem CID 866374) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
PubChem CID866374
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1
InChIInChI=1S/C18H23N3O2S/c22-16(19-13-7-2-1-3-8-13)11-6-12-21-17(23)14-9-4-5-10-15(14)20-18(21)24/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,19,22)(H,20,24)
InChIKeyDUFUTSZNVXARRN-UHFFFAOYSA-N
XLogP3.29
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (CID 866374) is N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The InChIKey is DUFUTSZNVXARRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-16(19-13-7-2-1-3-8-13)11-6-12-21-17(23)14-9-4-5-10-15(14)20-18(21)24/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,19,22)(H,20,24).
What are the key properties of N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide has a molecular weight of 345.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 866374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).