4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide

C19H24BrN3O2S — CID 4225067

IUPAC4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
SMILESCC1CCC(NC(=O)CCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C19H24BrN3O2S/c1-12-4-7-14(8-5-12)21-17(24)3-2-10-23-18(25)15-11-13(20)6-9-16(15)22-19(23)26/h6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,21,24)(H,22,26)
InChIKeyYYNCTGWZJXNDAJ-UHFFFAOYSA-N
MW438.39 g/mol
LogP4.30
Rot. Bonds5

About 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide

4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide (PubChem CID 4225067) has the molecular formula C19H24BrN3O2S and a molecular weight of 438.39 g/mol. Its IUPAC name is 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide.

Molecular Properties

Compound Name4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
PubChem CID4225067
Molecular FormulaC19H24BrN3O2S
Molecular Weight438.39 g/mol
Exact Mass437.08
IUPAC Name4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
SMILESCC1CCC(NC(=O)CCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C19H24BrN3O2S/c1-12-4-7-14(8-5-12)21-17(24)3-2-10-23-18(25)15-11-13(20)6-9-16(15)22-19(23)26/h6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,21,24)(H,22,26)
InChIKeyYYNCTGWZJXNDAJ-UHFFFAOYSA-N
XLogP4.30
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
CID 4601863
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 4302416
2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
CID 5111169
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
CID 5111170
N-cyclopropyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 4306780
ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate
CID 24553986
N-cyclopropyl-4-(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)butanamide
CID 81138217
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 5059985
N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5003085
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
CID 26110972

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide?
The IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide (CID 4225067) is 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide.
What is the SMILES notation for 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide?
The canonical SMILES for 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide is CC1CCC(NC(=O)CCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)CC1.
What is the InChIKey of 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide?
The InChIKey is YYNCTGWZJXNDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2S/c1-12-4-7-14(8-5-12)21-17(24)3-2-10-23-18(25)15-11-13(20)6-9-16(15)22-19(23)26/h6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide?
4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide has a molecular weight of 438.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide is sourced from PubChem (CID 4225067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).