N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide

C25H37N3O2S2 — CID 3696878

IUPACN-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=S)NCCC4=CCCCC4)C3)CC2)c1
InChIInChI=1S/C25H37N3O2S2/c1-20-8-9-21(2)23(18-20)32(29,30)28-16-12-25(13-17-28)11-15-27(19-25)24(31)26-14-10-22-6-4-3-5-7-22/h6,8-9,18H,3-5,7,10-17,19H2,1-2H3,(H,26,31)
InChIKeyBTVMOEAIMMQXHZ-UHFFFAOYSA-N
MW475.72 g/mol
LogP4.55
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3696878) has the molecular formula C25H37N3O2S2 and a molecular weight of 475.72 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3696878
Molecular FormulaC25H37N3O2S2
Molecular Weight475.72 g/mol
Exact Mass475.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=S)NCCC4=CCCCC4)C3)CC2)c1
InChIInChI=1S/C25H37N3O2S2/c1-20-8-9-21(2)23(18-20)32(29,30)28-16-12-25(13-17-28)11-15-27(19-25)24(31)26-14-10-22-6-4-3-5-7-22/h6,8-9,18H,3-5,7,10-17,19H2,1-2H3,(H,26,31)
InChIKeyBTVMOEAIMMQXHZ-UHFFFAOYSA-N
XLogP4.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.72
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
N-[(2S)-1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
CID 74226107
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5111127
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
8-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3300945
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3741679
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
CID 3862062
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937158
1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 113073220

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3696878) is N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=S)NCCC4=CCCCC4)C3)CC2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is BTVMOEAIMMQXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S2/c1-20-8-9-21(2)23(18-20)32(29,30)28-16-12-25(13-17-28)11-15-27(19-25)24(31)26-14-10-22-6-4-3-5-7-22/h6,8-9,18H,3-5,7,10-17,19H2,1-2H3,(H,26,31).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide?
N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 475.72 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3696878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).