N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C23H25ClN4O2S2 — CID 90897228

IUPACN-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCSc1ccccc1NC(=S)N1CCC2(C=C(C(=O)NCc3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C23H25ClN4O2S2/c1-32-20-5-3-2-4-18(20)26-22(31)28-12-10-23(11-13-28)14-19(27-30-23)21(29)25-15-16-6-8-17(24)9-7-16/h2-9,14,27H,10-13,15H2,1H3,(H,25,29)(H,26,31)
InChIKeyLCBOTCWQISLFQB-UHFFFAOYSA-N
MW489.07 g/mol
LogP4.33
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90897228) has the molecular formula C23H25ClN4O2S2 and a molecular weight of 489.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90897228
Molecular FormulaC23H25ClN4O2S2
Molecular Weight489.07 g/mol
Exact Mass488.11
IUPAC NameN-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCSc1ccccc1NC(=S)N1CCC2(C=C(C(=O)NCc3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C23H25ClN4O2S2/c1-32-20-5-3-2-4-18(20)26-22(31)28-12-10-23(11-13-28)14-19(27-30-23)21(29)25-15-16-6-8-17(24)9-7-16/h2-9,14,27H,10-13,15H2,1H3,(H,25,29)(H,26,31)
InChIKeyLCBOTCWQISLFQB-UHFFFAOYSA-N
XLogP4.33
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.07
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90897228) is N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CSc1ccccc1NC(=S)N1CCC2(C=C(C(=O)NCc3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is LCBOTCWQISLFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S2/c1-32-20-5-3-2-4-18(20)26-22(31)28-12-10-23(11-13-28)14-19(27-30-23)21(29)25-15-16-6-8-17(24)9-7-16/h2-9,14,27H,10-13,15H2,1H3,(H,25,29)(H,26,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 489.07 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-[(2-methylsulfanylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90897228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).