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

C16H19N7S — CID 169374767

IUPAC5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(-c3csnn3)cc2)C(N)=N1
InChIInChI=1S/C16H19N7S/c17-14-19-15(18)23(16(20-14)8-2-1-3-9-16)12-6-4-11(5-7-12)13-10-24-22-21-13/h4-7,10H,1-3,8-9H2,(H4,17,18,19,20)
InChIKeyNJZNHWUPYDIIPQ-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.31
Rot. Bonds2

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

5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374767) has the molecular formula C16H19N7S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374767
Molecular FormulaC16H19N7S
Molecular Weight341.44 g/mol
Exact Mass341.14
IUPAC Name5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(-c3csnn3)cc2)C(N)=N1
InChIInChI=1S/C16H19N7S/c17-14-19-15(18)23(16(20-14)8-2-1-3-9-16)12-6-4-11(5-7-12)13-10-24-22-21-13/h4-7,10H,1-3,8-9H2,(H4,17,18,19,20)
InChIKeyNJZNHWUPYDIIPQ-UHFFFAOYSA-N
XLogP2.31
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile
CID 169373552
[3-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-oxazol-5-yl]methanol
CID 169377597
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
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908

Frequently Asked Questions

What is the IUPAC name of 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374767) is 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(-c3csnn3)cc2)C(N)=N1.
What is the InChIKey of 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is NJZNHWUPYDIIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7S/c17-14-19-15(18)23(16(20-14)8-2-1-3-9-16)12-6-4-11(5-7-12)13-10-24-22-21-13/h4-7,10H,1-3,8-9H2,(H4,17,18,19,20).
What are the key properties of 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 341.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(thiadiazol-4-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).