2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide

C14H17ClN2OS — CID 1237479

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1
InChIInChI=1S/C14H17ClN2OS/c15-12-7-5-11(6-8-12)9-19-10-14(18)17-16-13-3-1-2-4-13/h5-8H,1-4,9-10H2,(H,17,18)
InChIKeyNBKPGAIYJTXZTD-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.62
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide (PubChem CID 1237479) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide
PubChem CID1237479
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1
InChIInChI=1S/C14H17ClN2OS/c15-12-7-5-11(6-8-12)9-19-10-14(18)17-16-13-3-1-2-4-13/h5-8H,1-4,9-10H2,(H,17,18)
InChIKeyNBKPGAIYJTXZTD-UHFFFAOYSA-N
XLogP3.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorobenzyl)sulfanyl]-N'-cycloheptylideneacetohydrazide
CID 809287
N'-cyclopentylidene-2-[(2,6-dichlorobenzyl)sulfanyl]acetohydrazide
CID 3900665
2-[(4-chlorobenzyl)sulfanyl]-N'-cycloheptylideneacetohydrazide
CID 809282
N'-benzylidene-2-[(4-chlorobenzyl)sulfanyl]acetohydrazide
CID 6877552
2-[(4-chlorobenzyl)sulfanyl]-N'-(4-cyano-2,2-dimethylbutylidene)acetohydrazide
CID 9592946
Acetic acid, (methylthio)-, (1-(2-chlorophenyl)ethylidene)hydrazide, (E)-
CID 9589056
Acetic acid, mercapto-, (1-(2-chlorophenyl)ethylidene)hydrazide, (E)-
CID 9589059
2-[(4-Chlorobenzyl)thio]acetohydrazide
CID 679484
5-(4-Chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 329473
N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2-(2-fluorophenyl)sulfanylacetamide
CID 8047608
2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 17730409
2-[(3-chlorophenyl)methylsulfanyl]-N-[(E)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 17730450

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide (CID 1237479) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide is O=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide?
The InChIKey is NBKPGAIYJTXZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c15-12-7-5-11(6-8-12)9-19-10-14(18)17-16-13-3-1-2-4-13/h5-8H,1-4,9-10H2,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide has a molecular weight of 296.82 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(cyclopentylideneamino)acetamide is sourced from PubChem (CID 1237479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).