2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium

C24H28ClN4O3S+ — CID 7073479

IUPAC2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium
SMILESCOc1ccc(N2C(=S)N/C(=[NH+]\CCOC(=O)Nc3ccc(Cl)cc3)C23CCCCC3)cc1
InChIInChI=1S/C24H27ClN4O3S/c1-31-20-11-9-19(10-12-20)29-22(33)28-21(24(29)13-3-2-4-14-24)26-15-16-32-23(30)27-18-7-5-17(25)6-8-18/h5-12H,2-4,13-16H2,1H3,(H,27,30)(H,26,28,33)/p+1
InChIKeyYAGPBHXHIFUGKT-UHFFFAOYSA-O
MW488.03 g/mol
LogP3.47
Rot. Bonds6

About 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium

2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium (PubChem CID 7073479) has the molecular formula C24H28ClN4O3S+ and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium
PubChem CID7073479
Molecular FormulaC24H28ClN4O3S+
Molecular Weight488.03 g/mol
Exact Mass487.16
IUPAC Name2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium
SMILESCOc1ccc(N2C(=S)N/C(=[NH+]\CCOC(=O)Nc3ccc(Cl)cc3)C23CCCCC3)cc1
InChIInChI=1S/C24H27ClN4O3S/c1-31-20-11-9-19(10-12-20)29-22(33)28-21(24(29)13-3-2-4-14-24)26-15-16-32-23(30)27-18-7-5-17(25)6-8-18/h5-12H,2-4,13-16H2,1H3,(H,27,30)(H,26,28,33)/p+1
InChIKeyYAGPBHXHIFUGKT-UHFFFAOYSA-O
XLogP3.47
TPSA76.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium (CID 7073479) is 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium is COc1ccc(N2C(=S)N/C(=[NH+]\CCOC(=O)Nc3ccc(Cl)cc3)C23CCCCC3)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium?
The InChIKey is YAGPBHXHIFUGKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27ClN4O3S/c1-31-20-11-9-19(10-12-20)29-22(33)28-21(24(29)13-3-2-4-14-24)26-15-16-32-23(30)27-18-7-5-17(25)6-8-18/h5-12H,2-4,13-16H2,1H3,(H,27,30)(H,26,28,33)/p+1.
What are the key properties of 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium?
2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium has a molecular weight of 488.03 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyloxy]ethyl-[1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-ylidene]azanium is sourced from PubChem (CID 7073479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).