N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide

C21H22N2O2S2 — CID 58459694

IUPACN-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide
SMILESCN(CC(=S)CC(=S)CN(C)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H22N2O2S2/c1-22(20(24)16-9-5-3-6-10-16)14-18(26)13-19(27)15-23(2)21(25)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyHYDXPSQVRZQRLL-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.66
Rot. Bonds8

About N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide

N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide (PubChem CID 58459694) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide
PubChem CID58459694
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide
SMILESCN(CC(=S)CC(=S)CN(C)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H22N2O2S2/c1-22(20(24)16-9-5-3-6-10-16)14-18(26)13-19(27)15-23(2)21(25)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyHYDXPSQVRZQRLL-UHFFFAOYSA-N
XLogP3.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzoylbenzoyl)-methylamino]acetic acid
CID 175926821
3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 60988422
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554
N-[2-(diethylamino)-2-oxoethyl]-N-methylbenzamide
CID 60668984
N-[(2Z)-2-hydroxyimino-2-phenylethyl]-N-methylbenzamide
CID 5384608
N-[(dimethylamino)methyl]-N-methylbenzamide
CID 12719368
N-(2-amino-2-hydroxyiminoethyl)-N-methylbenzamide
CID 76928946
3-[[2-[benzoyl(methyl)amino]acetyl]amino]-2,2-dimethylpropanoic acid
CID 115427325
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
N-methyl-N-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]benzamide
CID 78956835
N-(2-aminoethyl)-N-methylbenzamide
CID 28707416
N-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N-methylbenzamide
CID 115877489

Frequently Asked Questions

What is the IUPAC name of N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide?
The IUPAC name of N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide (CID 58459694) is N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide.
What is the SMILES notation for N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide?
The canonical SMILES for N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide is CN(CC(=S)CC(=S)CN(C)C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide?
The InChIKey is HYDXPSQVRZQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-22(20(24)16-9-5-3-6-10-16)14-18(26)13-19(27)15-23(2)21(25)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3.
What are the key properties of N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide?
N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide has a molecular weight of 398.55 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide is sourced from PubChem (CID 58459694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).