2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile

C17H20N4S — CID 828360

IUPAC2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile
SMILESCc1ccc(NC2=NC(=S)N(CC#N)C23CCCCC3)cc1
InChIInChI=1S/C17H20N4S/c1-13-5-7-14(8-6-13)19-15-17(9-3-2-4-10-17)21(12-11-18)16(22)20-15/h5-8H,2-4,9-10,12H2,1H3,(H,19,20,22)
InChIKeyBKXRQMCIWMIXIJ-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.63
Rot. Bonds2

About 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile

2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile (PubChem CID 828360) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile
PubChem CID828360
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile
SMILESCc1ccc(NC2=NC(=S)N(CC#N)C23CCCCC3)cc1
InChIInChI=1S/C17H20N4S/c1-13-5-7-14(8-6-13)19-15-17(9-3-2-4-10-17)21(12-11-18)16(22)20-15/h5-8H,2-4,9-10,12H2,1H3,(H,19,20,22)
InChIKeyBKXRQMCIWMIXIJ-UHFFFAOYSA-N
XLogP3.63
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile (CID 828360) is 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile is Cc1ccc(NC2=NC(=S)N(CC#N)C23CCCCC3)cc1.
What is the InChIKey of 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile?
The InChIKey is BKXRQMCIWMIXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-13-5-7-14(8-6-13)19-15-17(9-3-2-4-10-17)21(12-11-18)16(22)20-15/h5-8H,2-4,9-10,12H2,1H3,(H,19,20,22).
What are the key properties of 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile?
2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile has a molecular weight of 312.44 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylanilino)-2-sulfanylidene-1,3-diazaspiro[4.5]dec-3-en-1-yl]acetonitrile is sourced from PubChem (CID 828360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).