diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium

C18H27N4O2S+ — CID 3426133

IUPACdiethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
SMILESCCCn1c(=S)[nH]c2cc(C(=O)NCC[NH+](CC)CC)ccc2c1=O
InChIInChI=1S/C18H26N4O2S/c1-4-10-22-17(24)14-8-7-13(12-15(14)20-18(22)25)16(23)19-9-11-21(5-2)6-3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,23)(H,20,25)/p+1
InChIKeyOPXLNLIEYIQNKP-UHFFFAOYSA-O
MW363.51 g/mol
LogP1.12
Rot. Bonds8

About diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium

diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium (PubChem CID 3426133) has the molecular formula C18H27N4O2S+ and a molecular weight of 363.51 g/mol. Its IUPAC name is diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
PubChem CID3426133
Molecular FormulaC18H27N4O2S+
Molecular Weight363.51 g/mol
Exact Mass363.18
IUPAC Namediethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
SMILESCCCn1c(=S)[nH]c2cc(C(=O)NCC[NH+](CC)CC)ccc2c1=O
InChIInChI=1S/C18H26N4O2S/c1-4-10-22-17(24)14-8-7-13(12-15(14)20-18(22)25)16(23)19-9-11-21(5-2)6-3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,23)(H,20,25)/p+1
InChIKeyOPXLNLIEYIQNKP-UHFFFAOYSA-O
XLogP1.12
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5083501
diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium
CID 2517903
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
diethyl-[2-[7-(morpholine-4-carbonyl)-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5071318
2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
CID 5111169
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
3-[2-(diethylamino)ethyl]-N-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4218212
3-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37361632
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium (CID 3426133) is diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium is CCCn1c(=S)[nH]c2cc(C(=O)NCC[NH+](CC)CC)ccc2c1=O.
What is the InChIKey of diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium?
The InChIKey is OPXLNLIEYIQNKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4O2S/c1-4-10-22-17(24)14-8-7-13(12-15(14)20-18(22)25)16(23)19-9-11-21(5-2)6-3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,23)(H,20,25)/p+1.
What are the key properties of diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium?
diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium has a molecular weight of 363.51 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium is sourced from PubChem (CID 3426133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).