N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide

C15H12F3N3O3S — CID 10248630

IUPACN-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide
SMILESCC1(C(F)(F)F)C=C(C(=S)NCCC#N)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C15H12F3N3O3S/c1-14(15(16,17)18)8-11(13(25)20-6-2-5-19)10-7-9(21(22)23)3-4-12(10)24-14/h3-4,7-8H,2,6H2,1H3,(H,20,25)
InChIKeySQOSTQAIAPBACI-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.52
Rot. Bonds4

About N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide

N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide (PubChem CID 10248630) has the molecular formula C15H12F3N3O3S and a molecular weight of 371.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide
PubChem CID10248630
Molecular FormulaC15H12F3N3O3S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC NameN-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide
SMILESCC1(C(F)(F)F)C=C(C(=S)NCCC#N)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C15H12F3N3O3S/c1-14(15(16,17)18)8-11(13(25)20-6-2-5-19)10-7-9(21(22)23)3-4-12(10)24-14/h3-4,7-8H,2,6H2,1H3,(H,20,25)
InChIKeySQOSTQAIAPBACI-UHFFFAOYSA-N
XLogP3.52
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide?
The IUPAC name of N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide (CID 10248630) is N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide?
The canonical SMILES for N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide is CC1(C(F)(F)F)C=C(C(=S)NCCC#N)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide?
The InChIKey is SQOSTQAIAPBACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3S/c1-14(15(16,17)18)8-11(13(25)20-6-2-5-19)10-7-9(21(22)23)3-4-12(10)24-14/h3-4,7-8H,2,6H2,1H3,(H,20,25).
What are the key properties of N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide?
N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide has a molecular weight of 371.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide is sourced from PubChem (CID 10248630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).