3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C15H26N4OS — CID 10047982

IUPAC3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC1CC(N(N)CC(=O)N2CSCC2C#N)CC(C)(C)C1
InChIInChI=1S/C15H26N4OS/c1-11-4-12(6-15(2,3)5-11)19(17)8-14(20)18-10-21-9-13(18)7-16/h11-13H,4-6,8-10,17H2,1-3H3
InChIKeyALSQWKMYUDOENI-UHFFFAOYSA-N
MW310.47 g/mol
LogP1.80
Rot. Bonds3

About 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile

3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 10047982) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID10047982
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC1CC(N(N)CC(=O)N2CSCC2C#N)CC(C)(C)C1
InChIInChI=1S/C15H26N4OS/c1-11-4-12(6-15(2,3)5-11)19(17)8-14(20)18-10-21-9-13(18)7-16/h11-13H,4-6,8-10,17H2,1-3H3
InChIKeyALSQWKMYUDOENI-UHFFFAOYSA-N
XLogP1.80
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 10047982) is 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile is CC1CC(N(N)CC(=O)N2CSCC2C#N)CC(C)(C)C1.
What is the InChIKey of 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is ALSQWKMYUDOENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-11-4-12(6-15(2,3)5-11)19(17)8-14(20)18-10-21-9-13(18)7-16/h11-13H,4-6,8-10,17H2,1-3H3.
What are the key properties of 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 310.47 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 10047982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).