N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide

C19H18N4OS — CID 156590458

IUPACN-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide
SMILESC=CCNC(=O)c1ccc(C/N=C2\NC(=S)N=C3C=CC=CC32)cc1
InChIInChI=1S/C19H18N4OS/c1-2-11-20-18(24)14-9-7-13(8-10-14)12-21-17-15-5-3-4-6-16(15)22-19(25)23-17/h2-10,15H,1,11-12H2,(H,20,24)(H,21,23,25)
InChIKeyWUGGNLDXAXYYAH-UHFFFAOYSA-N
MW350.45 g/mol
LogP2.57
Rot. Bonds5

About N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide

N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide (PubChem CID 156590458) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide.

Molecular Properties

Compound NameN-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide
PubChem CID156590458
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC NameN-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide
SMILESC=CCNC(=O)c1ccc(C/N=C2\NC(=S)N=C3C=CC=CC32)cc1
InChIInChI=1S/C19H18N4OS/c1-2-11-20-18(24)14-9-7-13(8-10-14)12-21-17-15-5-3-4-6-16(15)22-19(25)23-17/h2-10,15H,1,11-12H2,(H,20,24)(H,21,23,25)
InChIKeyWUGGNLDXAXYYAH-UHFFFAOYSA-N
XLogP2.57
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide
CID 78376279
4-(125I)iodo-N-prop-2-enyl(125I)benzamide
CID 118652264
4-N-[(4-chlorophenyl)methyl]-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043482
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
CID 9442194
4-hydrazinyl-N-prop-2-enylbenzamide
CID 138742315
1-N,3-N,5-N-tris(prop-2-enyl)benzene-1,3,5-tricarboxamide
CID 54451991
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylhexanamide
CID 78326031
4-formamido-N-prop-2-enylbenzamide
CID 64992358
4-N-(4-acetamidophenyl)-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043595
2-N,5-N-bis(prop-2-enyl)pyridine-2,5-dicarboxamide
CID 4069560
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide?
The IUPAC name of N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide (CID 156590458) is N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide.
What is the SMILES notation for N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide?
The canonical SMILES for N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide is C=CCNC(=O)c1ccc(C/N=C2\NC(=S)N=C3C=CC=CC32)cc1.
What is the InChIKey of N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide?
The InChIKey is WUGGNLDXAXYYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-2-11-20-18(24)14-9-7-13(8-10-14)12-21-17-15-5-3-4-6-16(15)22-19(25)23-17/h2-10,15H,1,11-12H2,(H,20,24)(H,21,23,25).
What are the key properties of N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide?
N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide has a molecular weight of 350.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-4-[[(2-sulfanylidene-4aH-quinazolin-4-ylidene)amino]methyl]benzamide is sourced from PubChem (CID 156590458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).