N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

C26H29N3OS — CID 3565216

IUPACN-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)C#Cc4ccccc4)C3)CC2)c1
InChIInChI=1S/C26H29N3OS/c1-20-16-21(2)18-23(17-20)27-25(31)28-13-10-26(11-14-28)12-15-29(19-26)24(30)9-8-22-6-4-3-5-7-22/h3-7,16-18H,10-15,19H2,1-2H3,(H,27,31)
InChIKeyGFESTWNZAYRSAE-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.37
Rot. Bonds1

About N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (PubChem CID 3565216) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
PubChem CID3565216
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC NameN-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)C#Cc4ccccc4)C3)CC2)c1
InChIInChI=1S/C26H29N3OS/c1-20-16-21(2)18-23(17-20)27-25(31)28-13-10-26(11-14-28)12-15-29(19-26)24(30)9-8-22-6-4-3-5-7-22/h3-7,16-18H,10-15,19H2,1-2H3,(H,27,31)
InChIKeyGFESTWNZAYRSAE-UHFFFAOYSA-N
XLogP4.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3798066
(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42248101
N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 17388099
1-[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3736876
methyl 4-methyl-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]pentanoate
CID 3718479
N-(3,5-dimethylphenyl)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3747386
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
1-(3-phenylprop-2-ynoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145426
N-[2-chloro-6-(trifluoromethyl)phenyl]-8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3809085
methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]propanoate
CID 5011056
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3775847
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (CID 3565216) is N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)C#Cc4ccccc4)C3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is GFESTWNZAYRSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-20-16-21(2)18-23(17-20)27-25(31)28-13-10-26(11-14-28)12-15-29(19-26)24(30)9-8-22-6-4-3-5-7-22/h3-7,16-18H,10-15,19H2,1-2H3,(H,27,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 431.61 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3565216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).