N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H33N5O2S — CID 5078345

IUPACN,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2c(=O)n(CCN(CC)CC)c(=S)[nH]c2c1
InChIInChI=1S/C21H33N5O2S/c1-5-24(6-2)12-11-22-19(27)16-9-10-17-18(15-16)23-21(29)26(20(17)28)14-13-25(7-3)8-4/h9-10,15H,5-8,11-14H2,1-4H3,(H,22,27)(H,23,29)
InChIKeyXEOZAGUEXDMTIV-UHFFFAOYSA-N
MW419.60 g/mol
LogP2.47
Rot. Bonds11

About N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 5078345) has the molecular formula C21H33N5O2S and a molecular weight of 419.60 g/mol. Its IUPAC name is N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID5078345
Molecular FormulaC21H33N5O2S
Molecular Weight419.60 g/mol
Exact Mass419.24
IUPAC NameN,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2c(=O)n(CCN(CC)CC)c(=S)[nH]c2c1
InChIInChI=1S/C21H33N5O2S/c1-5-24(6-2)12-11-22-19(27)16-9-10-17-18(15-16)23-21(29)26(20(17)28)14-13-25(7-3)8-4/h9-10,15H,5-8,11-14H2,1-4H3,(H,22,27)(H,23,29)
InChIKeyXEOZAGUEXDMTIV-UHFFFAOYSA-N
XLogP2.47
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4218212
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
3-[(2-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194144
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
3-[2-(diethylamino)ethyl]-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92694759
diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
CID 3426133
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5083501
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
CID 5111170
3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4250974
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315

Frequently Asked Questions

What is the IUPAC name of N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 5078345) is N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCN(CC)CCNC(=O)c1ccc2c(=O)n(CCN(CC)CC)c(=S)[nH]c2c1.
What is the InChIKey of N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XEOZAGUEXDMTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S/c1-5-24(6-2)12-11-22-19(27)16-9-10-17-18(15-16)23-21(29)26(20(17)28)14-13-25(7-3)8-4/h9-10,15H,5-8,11-14H2,1-4H3,(H,22,27)(H,23,29).
What are the key properties of N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 419.60 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 5078345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).