3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile

C9H15N3OS — CID 18687642

IUPAC3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC(C)NCC(=O)N1CSCC1C#N
InChIInChI=1S/C9H15N3OS/c1-7(2)11-4-9(13)12-6-14-5-8(12)3-10/h7-8,11H,4-6H2,1-2H3
InChIKeyMMCNZIPIDFCUKC-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.41
Rot. Bonds3

About 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile

3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 18687642) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID18687642
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCC(C)NCC(=O)N1CSCC1C#N
InChIInChI=1S/C9H15N3OS/c1-7(2)11-4-9(13)12-6-14-5-8(12)3-10/h7-8,11H,4-6H2,1-2H3
InChIKeyMMCNZIPIDFCUKC-UHFFFAOYSA-N
XLogP0.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile (CID 18687642) is 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile is CC(C)NCC(=O)N1CSCC1C#N.
What is the InChIKey of 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is MMCNZIPIDFCUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-7(2)11-4-9(13)12-6-14-5-8(12)3-10/h7-8,11H,4-6H2,1-2H3.
What are the key properties of 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile?
3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 213.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propan-2-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 18687642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).