2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone

C17H22Cl2N2OS — CID 174250468

IUPAC2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone
SMILES[H]/N=C(\CCC)CC1CSCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H22Cl2N2OS/c1-2-3-13(20)10-14-11-23-7-6-21(14)17(22)9-12-4-5-15(18)16(19)8-12/h4-5,8,14,20H,2-3,6-7,9-11H2,1H3/b20-13+
InChIKeyNCZFMURBKNECOZ-DEDYPNTBSA-N
MW373.35 g/mol
LogP4.69
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone

2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone (PubChem CID 174250468) has the molecular formula C17H22Cl2N2OS and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone
PubChem CID174250468
Molecular FormulaC17H22Cl2N2OS
Molecular Weight373.35 g/mol
Exact Mass372.08
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone
SMILES[H]/N=C(\CCC)CC1CSCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H22Cl2N2OS/c1-2-3-13(20)10-14-11-23-7-6-21(14)17(22)9-12-4-5-15(18)16(19)8-12/h4-5,8,14,20H,2-3,6-7,9-11H2,1H3/b20-13+
InChIKeyNCZFMURBKNECOZ-DEDYPNTBSA-N
XLogP4.69
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone (CID 174250468) is 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone is [H]/N=C(\CCC)CC1CSCCN1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone?
The InChIKey is NCZFMURBKNECOZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H22Cl2N2OS/c1-2-3-13(20)10-14-11-23-7-6-21(14)17(22)9-12-4-5-15(18)16(19)8-12/h4-5,8,14,20H,2-3,6-7,9-11H2,1H3/b20-13+.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone has a molecular weight of 373.35 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone is sourced from PubChem (CID 174250468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).