4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile

C15H15F3N4S — CID 141160952

IUPAC4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C1\N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)NC12CCCC2
InChIInChI=1S/C15H15F3N4S/c16-15(17,18)11-7-10(4-3-9(11)8-19)22-12(20)14(21-13(22)23)5-1-2-6-14/h3-4,7,13,20-21,23H,1-2,5-6H2/b20-12-
InChIKeyZKCBPXPYVDCSCD-NDENLUEZSA-N
MW340.37 g/mol
LogP3.49
Rot. Bonds1

About 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile

4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 141160952) has the molecular formula C15H15F3N4S and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID141160952
Molecular FormulaC15H15F3N4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C1\N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)NC12CCCC2
InChIInChI=1S/C15H15F3N4S/c16-15(17,18)11-7-10(4-3-9(11)8-19)22-12(20)14(21-13(22)23)5-1-2-6-14/h3-4,7,13,20-21,23H,1-2,5-6H2/b20-12-
InChIKeyZKCBPXPYVDCSCD-NDENLUEZSA-N
XLogP3.49
TPSA62.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(8-methyl-4-oxo-2-sulfanyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
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4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
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4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
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4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
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CID 59556979
CID 88850040
CID 88850040
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
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4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
CID 168865471

Frequently Asked Questions

What is the IUPAC name of 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile (CID 141160952) is 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile is [H]/N=C1\N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)NC12CCCC2.
What is the InChIKey of 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZKCBPXPYVDCSCD-NDENLUEZSA-N. The full InChI is InChI=1S/C15H15F3N4S/c16-15(17,18)11-7-10(4-3-9(11)8-19)22-12(20)14(21-13(22)23)5-1-2-6-14/h3-4,7,13,20-21,23H,1-2,5-6H2/b20-12-.
What are the key properties of 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile?
4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 340.37 g/mol, XLogP of 3.49, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141160952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).