3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide

C16H21ClN2OS — CID 809297

IUPAC3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1
InChIInChI=1S/C16H21ClN2OS/c17-13-7-9-15(10-8-13)21-12-11-16(20)19-18-14-5-3-1-2-4-6-14/h7-10H,1-6,11-12H2,(H,19,20)
InChIKeyMZYCVBVUCUIOFM-UHFFFAOYSA-N
MW324.88 g/mol
LogP4.65
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide

3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide (PubChem CID 809297) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide
PubChem CID809297
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1
InChIInChI=1S/C16H21ClN2OS/c17-13-7-9-15(10-8-13)21-12-11-16(20)19-18-14-5-3-1-2-4-6-14/h7-10H,1-6,11-12H2,(H,19,20)
InChIKeyMZYCVBVUCUIOFM-UHFFFAOYSA-N
XLogP4.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 54.65
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-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)acetamide
CID 824448
2-[(2-chlorobenzyl)sulfanyl]-N'-cycloheptylideneacetohydrazide
CID 809287
N-(cycloheptylideneamino)-2-phenylsulfanylpropanamide
CID 3110506
5-(((4-Chlorophenyl)thio)methyl)-2,4-dihydro-3H-pyrazol-3-one
CID 2799650
2-[(4-chlorobenzyl)sulfanyl]-N'-cycloheptylideneacetohydrazide
CID 809282
4-(4-Chlorophenyl)sulfanyl-3-(2-methylpropyl)-1,4-dihydropyrazol-5-one
CID 44246104
3-[(4-chlorophenyl)sulfanyl]-N'-(1-methylpiperidin-4-ylidene)propanehydrazide
CID 2855397
2-[(4-chlorophenyl)sulfanyl]-N'-(1-methylpiperidin-4-ylidene)propanehydrazide
CID 3618386
N-(cycloheptylideneamino)-3-(4-fluorophenyl)sulfanylpropanamide
CID 4844609
2-[(4-chlorophenyl)sulfanyl]-N'-(pentan-3-ylidene)propanehydrazide
CID 2865320
2-[(4-chlorophenyl)thio]-N'-(1-methylpropylidene)propanohydrazide
CID 5336509
3-[(4-chlorophenyl)sulfanyl]-N'-(1,3-dimethyl-3-phenylbutylidene)propanohydrazide
CID 5918172

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide (CID 809297) is 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide is O=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide?
The InChIKey is MZYCVBVUCUIOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c17-13-7-9-15(10-8-13)21-12-11-16(20)19-18-14-5-3-1-2-4-6-14/h7-10H,1-6,11-12H2,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide has a molecular weight of 324.88 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(cycloheptylideneamino)propanamide is sourced from PubChem (CID 809297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).