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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Related Compounds

2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
CID 66127896
2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile
CID 66137293
2-(cyclopropylamino)-2-methyl-4-propoxypentanenitrile
CID 64726414
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylpentanenitrile
CID 64711751
4-[butyl(ethyl)amino]-2-(cyclopropylamino)-2-methylpentanenitrile
CID 64698955
2-(cyclopropylamino)-4-(2-methoxyethoxy)-2-methylpentanenitrile
CID 64727774
2-(cyclopropylamino)-2-methyl-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 103501799
4-(4-tert-butylpiperazin-1-yl)-2-(cyclopropylamino)-2-methylpentanenitrile
CID 64726696
2-(cyclopropylamino)-2-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanenitrile
CID 64725488
4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile
CID 64712154
2-(ethylamino)-4-ethylsulfanyl-2-methylpentanenitrile
CID 64709571
2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile
CID 106924810

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).