N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide

C26H37N3OS — CID 3722675

IUPACN-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)NC1CCCCC1)C2
InChIInChI=1S/C26H37N3OS/c30-24(18-20-16-21-6-4-5-7-22(21)17-20)28-13-10-26(11-14-28)12-15-29(19-26)25(31)27-23-8-2-1-3-9-23/h4-7,20,23H,1-3,8-19H2,(H,27,31)
InChIKeyNUZTZIGDOBDRLS-UHFFFAOYSA-N
MW439.67 g/mol
LogP4.31
Rot. Bonds3

About N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3722675) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3722675
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC NameN-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)NC1CCCCC1)C2
InChIInChI=1S/C26H37N3OS/c30-24(18-20-16-21-6-4-5-7-22(21)17-20)28-13-10-26(11-14-28)12-15-29(19-26)25(31)27-23-8-2-1-3-9-23/h4-7,20,23H,1-3,8-19H2,(H,27,31)
InChIKeyNUZTZIGDOBDRLS-UHFFFAOYSA-N
XLogP4.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.67
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3722675) is N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide is O=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)NC1CCCCC1)C2.
What is the InChIKey of N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is NUZTZIGDOBDRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c30-24(18-20-16-21-6-4-5-7-22(21)17-20)28-13-10-26(11-14-28)12-15-29(19-26)25(31)27-23-8-2-1-3-9-23/h4-7,20,23H,1-3,8-19H2,(H,27,31).
What are the key properties of N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide?
N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 439.67 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3722675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).