2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide

C24H39N5OS2 — CID 3862265

IUPAC2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide
SMILESCCN(CC)CCCNC(=S)N1CCC2(CCN(C(=S)Nc3cccc(OC)c3)CC2)C1
InChIInChI=1S/C24H39N5OS2/c1-4-27(5-2)14-7-13-25-22(31)29-17-12-24(19-29)10-15-28(16-11-24)23(32)26-20-8-6-9-21(18-20)30-3/h6,8-9,18H,4-5,7,10-17,19H2,1-3H3,(H,25,31)(H,26,32)
InChIKeyHQJDYODZSLMGFQ-UHFFFAOYSA-N
MW477.74 g/mol
LogP3.79
Rot. Bonds8

About 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide

2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide (PubChem CID 3862265) has the molecular formula C24H39N5OS2 and a molecular weight of 477.74 g/mol. Its IUPAC name is 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide.

Molecular Properties

Compound Name2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide
PubChem CID3862265
Molecular FormulaC24H39N5OS2
Molecular Weight477.74 g/mol
Exact Mass477.26
IUPAC Name2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide
SMILESCCN(CC)CCCNC(=S)N1CCC2(CCN(C(=S)Nc3cccc(OC)c3)CC2)C1
InChIInChI=1S/C24H39N5OS2/c1-4-27(5-2)14-7-13-25-22(31)29-17-12-24(19-29)10-15-28(16-11-24)23(32)26-20-8-6-9-21(18-20)30-3/h6,8-9,18H,4-5,7,10-17,19H2,1-3H3,(H,25,31)(H,26,32)
InChIKeyHQJDYODZSLMGFQ-UHFFFAOYSA-N
XLogP3.79
TPSA43.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.74
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide?
The IUPAC name of 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide (CID 3862265) is 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide.
What is the SMILES notation for 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide?
The canonical SMILES for 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide is CCN(CC)CCCNC(=S)N1CCC2(CCN(C(=S)Nc3cccc(OC)c3)CC2)C1.
What is the InChIKey of 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide?
The InChIKey is HQJDYODZSLMGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5OS2/c1-4-27(5-2)14-7-13-25-22(31)29-17-12-24(19-29)10-15-28(16-11-24)23(32)26-20-8-6-9-21(18-20)30-3/h6,8-9,18H,4-5,7,10-17,19H2,1-3H3,(H,25,31)(H,26,32).
What are the key properties of 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide?
2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide has a molecular weight of 477.74 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide is sourced from PubChem (CID 3862265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).