N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H20N4O2S — CID 27888371

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C19H20N4O2S/c1-22(2)14-7-4-12(5-8-14)11-20-17(24)13-6-9-15-16(10-13)21-19(26)23(3)18(15)25/h4-10H,11H2,1-3H3,(H,20,24)(H,21,26)
InChIKeyYJGVPNGVAZNBTM-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.59
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 27888371) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID27888371
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C19H20N4O2S/c1-22(2)14-7-4-12(5-8-14)11-20-17(24)13-6-9-15-16(10-13)21-19(26)23(3)18(15)25/h4-10H,11H2,1-3H3,(H,20,24)(H,21,26)
InChIKeyYJGVPNGVAZNBTM-UHFFFAOYSA-N
XLogP2.59
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25317081
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38529623
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 56523344
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60598359

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 27888371) is N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CN(C)c1ccc(CNC(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is YJGVPNGVAZNBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-22(2)14-7-4-12(5-8-14)11-20-17(24)13-6-9-15-16(10-13)21-19(26)23(3)18(15)25/h4-10H,11H2,1-3H3,(H,20,24)(H,21,26).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 27888371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).