2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile

C14H16Cl2N2S — CID 63907606

IUPAC2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(CSc1cc(Cl)ccc1Cl)C1CC1
InChIInChI=1S/C14H16Cl2N2S/c1-2-18-14(8-17,10-3-4-10)9-19-13-7-11(15)5-6-12(13)16/h5-7,10,18H,2-4,9H2,1H3
InChIKeyZKPKRWURACQXBH-UHFFFAOYSA-N
MW315.27 g/mol
LogP4.37
Rot. Bonds6

About 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile

2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile (PubChem CID 63907606) has the molecular formula C14H16Cl2N2S and a molecular weight of 315.27 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile
PubChem CID63907606
Molecular FormulaC14H16Cl2N2S
Molecular Weight315.27 g/mol
Exact Mass314.04
IUPAC Name2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile
SMILESCCNC(C#N)(CSc1cc(Cl)ccc1Cl)C1CC1
InChIInChI=1S/C14H16Cl2N2S/c1-2-18-14(8-17,10-3-4-10)9-19-13-7-11(15)5-6-12(13)16/h5-7,10,18H,2-4,9H2,1H3
InChIKeyZKPKRWURACQXBH-UHFFFAOYSA-N
XLogP4.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile (CID 63907606) is 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile is CCNC(C#N)(CSc1cc(Cl)ccc1Cl)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile?
The InChIKey is ZKPKRWURACQXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2S/c1-2-18-14(8-17,10-3-4-10)9-19-13-7-11(15)5-6-12(13)16/h5-7,10,18H,2-4,9H2,1H3.
What are the key properties of 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile?
2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile has a molecular weight of 315.27 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2,5-dichlorophenyl)sulfanyl-2-(ethylamino)propanenitrile is sourced from PubChem (CID 63907606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).