5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C18H27N5S — CID 169377370

IUPAC5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCCCSc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C18H27N5S/c1-2-3-13-24-15-9-7-14(8-10-15)23-17(20)21-16(19)22-18(23)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22)
InChIKeyGJRNUSPZTXCMSH-UHFFFAOYSA-N
MW345.52 g/mol
LogP3.69
Rot. Bonds5

About 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377370) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377370
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC Name5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCCCSc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C18H27N5S/c1-2-3-13-24-15-9-7-14(8-10-15)23-17(20)21-16(19)22-18(23)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22)
InChIKeyGJRNUSPZTXCMSH-UHFFFAOYSA-N
XLogP3.69
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374690
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
10-(4-ethoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,8-diene-7,9-diamine;hydrochloride
CID 126460073
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile
CID 169373552
5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374987
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373762
5-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377118
5-(4-butyl-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374022
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377370) is 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CCCCSc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.
What is the InChIKey of 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is GJRNUSPZTXCMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S/c1-2-3-13-24-15-9-7-14(8-10-15)23-17(20)21-16(19)22-18(23)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22).
What are the key properties of 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 345.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).