2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide

C15H21ClN2OS — CID 7241820

IUPAC2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide
SMILESCCCC(CCC)=NNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2OS/c1-3-5-13(6-4-2)17-18-15(19)11-20-14-9-7-12(16)8-10-14/h7-10H,3-6,11H2,1-2H3,(H,18,19)
InChIKeyMQWHZEQLVGEPES-UHFFFAOYSA-N
MW312.87 g/mol
LogP4.50
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide

2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide (PubChem CID 7241820) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide
PubChem CID7241820
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide
SMILESCCCC(CCC)=NNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2OS/c1-3-5-13(6-4-2)17-18-15(19)11-20-14-9-7-12(16)8-10-14/h7-10H,3-6,11H2,1-2H3,(H,18,19)
InChIKeyMQWHZEQLVGEPES-UHFFFAOYSA-N
XLogP4.50
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 54.50
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

3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide
CID 3485730
1-(4-chlorophenyl)sulfanylpentan-2-one
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N-(benzhydrylideneamino)-2-(4-chlorophenyl)sulfanylacetamide
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2-(4-chlorophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
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N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
2-(4-chlorophenyl)sulfanyl-N-(2-hydroxypropyl)acetamide
CID 43391209
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
2-(4-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390409
2-(4-chlorophenyl)sulfanyl-N-(cyclooctylideneamino)acetamide
CID 722531
N-[4-[2-(4-chlorophenyl)sulfanylacetyl]phenyl]butanamide
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2-(4-chlorophenyl)sulfanyl-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]acetamide
CID 9121585

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide (CID 7241820) is 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide is CCCC(CCC)=NNC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide?
The InChIKey is MQWHZEQLVGEPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-3-5-13(6-4-2)17-18-15(19)11-20-14-9-7-12(16)8-10-14/h7-10H,3-6,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide has a molecular weight of 312.87 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide is sourced from PubChem (CID 7241820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).