3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile

C13H22N4O3S — CID 10194749

IUPAC3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
SMILESCC1CCC(N(N)CC(=O)N2CS(=O)(=O)CC2C#N)CC1
InChIInChI=1S/C13H22N4O3S/c1-10-2-4-11(5-3-10)17(15)7-13(18)16-9-21(19,20)8-12(16)6-14/h10-12H,2-5,7-9,15H2,1H3
InChIKeyLUFMNXGCPIZBNW-UHFFFAOYSA-N
MW314.41 g/mol
LogP-0.15
Rot. Bonds3

About 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile

3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile (PubChem CID 10194749) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
PubChem CID10194749
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
SMILESCC1CCC(N(N)CC(=O)N2CS(=O)(=O)CC2C#N)CC1
InChIInChI=1S/C13H22N4O3S/c1-10-2-4-11(5-3-10)17(15)7-13(18)16-9-21(19,20)8-12(16)6-14/h10-12H,2-5,7-9,15H2,1H3
InChIKeyLUFMNXGCPIZBNW-UHFFFAOYSA-N
XLogP-0.15
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile (CID 10194749) is 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile is CC1CCC(N(N)CC(=O)N2CS(=O)(=O)CC2C#N)CC1.
What is the InChIKey of 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile?
The InChIKey is LUFMNXGCPIZBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-10-2-4-11(5-3-10)17(15)7-13(18)16-9-21(19,20)8-12(16)6-14/h10-12H,2-5,7-9,15H2,1H3.
What are the key properties of 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile?
3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[amino-(4-methylcyclohexyl)amino]acetyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 10194749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).