N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C16H26N4S — CID 103967819

IUPACN-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESc1cn(CCCCNC2=NCC3(CCCCC3)CS2)cn1
InChIInChI=1S/C16H26N4S/c1-2-6-16(7-3-1)12-19-15(21-13-16)18-8-4-5-10-20-11-9-17-14-20/h9,11,14H,1-8,10,12-13H2,(H,18,19)
InChIKeyUEWPMNBGEFJYCA-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.31
Rot. Bonds5

About N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967819) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967819
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC NameN-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESc1cn(CCCCNC2=NCC3(CCCCC3)CS2)cn1
InChIInChI=1S/C16H26N4S/c1-2-6-16(7-3-1)12-19-15(21-13-16)18-8-4-5-10-20-11-9-17-14-20/h9,11,14H,1-8,10,12-13H2,(H,18,19)
InChIKeyUEWPMNBGEFJYCA-UHFFFAOYSA-N
XLogP3.31
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-imidazol-1-ylpropan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967745
N-(2-imidazol-1-ylethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 61460799
N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 114956901
[1-[(4-imidazol-1-ylbutylamino)methyl]cyclohexyl]methanol
CID 81418834
N-(2-phenoxyethyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361425
8-(3-imidazol-1-ylpropyl)-8-azaspiro[4.5]decane-7,9-dione
CID 5156407
4-imidazol-1-ylbutylhydrazine
CID 86114724
4,6-dichloro-N-(4-imidazol-1-ylbutyl)-1,3,5-triazin-2-amine
CID 55124703
N-[(3-chlorophenyl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361550
1-(chloromethyl)-N-(3-imidazol-1-ylpropyl)cyclopentan-1-amine
CID 65025711
5-bromo-N-(3-imidazol-1-ylpropyl)-1,3,4-thiadiazol-2-amine
CID 64623662
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-inden-5-amine
CID 54961387

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967819) is N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is c1cn(CCCCNC2=NCC3(CCCCC3)CS2)cn1.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is UEWPMNBGEFJYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-2-6-16(7-3-1)12-19-15(21-13-16)18-8-4-5-10-20-11-9-17-14-20/h9,11,14H,1-8,10,12-13H2,(H,18,19).
What are the key properties of N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 306.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).