N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

C19H19N3O2S — CID 4098321

IUPACN-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESCCC(C)NC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C19H19N3O2S/c1-3-12(2)20-17(23)13-8-10-14(11-9-13)22-18(24)15-6-4-5-7-16(15)21-19(22)25/h4-12H,3H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyLEIYEBNCWDPGPG-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.58
Rot. Bonds4

About N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (PubChem CID 4098321) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
PubChem CID4098321
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESCCC(C)NC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C19H19N3O2S/c1-3-12(2)20-17(23)13-8-10-14(11-9-13)22-18(24)15-6-4-5-7-16(15)21-19(22)25/h4-12H,3H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyLEIYEBNCWDPGPG-UHFFFAOYSA-N
XLogP3.58
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.58
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-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 126479051
N-[(4-fluorophenyl)methyl]-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4592931
N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3380109
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4305601
3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15134035
N-[(2R)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032853
N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24502854
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4583088
N-[(2S)-butan-2-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 94065123
3-(3-propan-2-yloxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 10828921
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The IUPAC name of N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (CID 4098321) is N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.
What is the SMILES notation for N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The canonical SMILES for N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is CCC(C)NC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The InChIKey is LEIYEBNCWDPGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-12(2)20-17(23)13-8-10-14(11-9-13)22-18(24)15-6-4-5-7-16(15)21-19(22)25/h4-12H,3H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide has a molecular weight of 353.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is sourced from PubChem (CID 4098321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).