2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide

C13H23N3OS — CID 114234312

IUPAC2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSC(C)CC(C)(C#N)NC1CC1
InChIInChI=1S/C13H23N3OS/c1-4-15-12(17)8-18-10(2)7-13(3,9-14)16-11-5-6-11/h10-11,16H,4-8H2,1-3H3,(H,15,17)
InChIKeyPVWBOCIEOPRQQW-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.67
Rot. Bonds8

About 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide

2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide (PubChem CID 114234312) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide
PubChem CID114234312
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSC(C)CC(C)(C#N)NC1CC1
InChIInChI=1S/C13H23N3OS/c1-4-15-12(17)8-18-10(2)7-13(3,9-14)16-11-5-6-11/h10-11,16H,4-8H2,1-3H3,(H,15,17)
InChIKeyPVWBOCIEOPRQQW-UHFFFAOYSA-N
XLogP1.67
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide?
The IUPAC name of 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide (CID 114234312) is 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide?
The canonical SMILES for 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide is CCNC(=O)CSC(C)CC(C)(C#N)NC1CC1.
What is the InChIKey of 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide?
The InChIKey is PVWBOCIEOPRQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-15-12(17)8-18-10(2)7-13(3,9-14)16-11-5-6-11/h10-11,16H,4-8H2,1-3H3,(H,15,17).
What are the key properties of 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide?
2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide has a molecular weight of 269.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-4-(cyclopropylamino)pentan-2-yl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 114234312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).