N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide

C26H24N4O3S — CID 24502854

IUPACN'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C26H24N4O3S/c1-26(2,3)18-12-9-16(10-13-18)22(31)28-29-23(32)17-11-14-20-21(15-17)27-25(34)30(24(20)33)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,27,34)(H,28,31)(H,29,32)
InChIKeyNOKSLOSIBJFGHR-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.42
Rot. Bonds3

About N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide

N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide (PubChem CID 24502854) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide.

Molecular Properties

Compound NameN'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
PubChem CID24502854
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C26H24N4O3S/c1-26(2,3)18-12-9-16(10-13-18)22(31)28-29-23(32)17-11-14-20-21(15-17)27-25(34)30(24(20)33)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,27,34)(H,28,31)(H,29,32)
InChIKeyNOKSLOSIBJFGHR-UHFFFAOYSA-N
XLogP4.42
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The IUPAC name of N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide (CID 24502854) is N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide.
What is the SMILES notation for N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The canonical SMILES for N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c2)cc1.
What is the InChIKey of N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
The InChIKey is NOKSLOSIBJFGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-26(2,3)18-12-9-16(10-13-18)22(31)28-29-23(32)17-11-14-20-21(15-17)27-25(34)30(24(20)33)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,27,34)(H,28,31)(H,29,32).
What are the key properties of N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide?
N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide has a molecular weight of 472.57 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide is sourced from PubChem (CID 24502854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).