N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

C18H27NO3S2 — CID 55352317

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCCCCN(C(=O)CSCc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27NO3S2/c1-3-4-10-19(17-9-11-24(21,22)14-17)18(20)13-23-12-16-7-5-15(2)6-8-16/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyKWBMOZDGELVDEC-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.04
Rot. Bonds8

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 55352317) has the molecular formula C18H27NO3S2 and a molecular weight of 369.55 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID55352317
Molecular FormulaC18H27NO3S2
Molecular Weight369.55 g/mol
Exact Mass369.14
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCCCCN(C(=O)CSCc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27NO3S2/c1-3-4-10-19(17-9-11-24(21,22)14-17)18(20)13-23-12-16-7-5-15(2)6-8-16/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyKWBMOZDGELVDEC-UHFFFAOYSA-N
XLogP3.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 94725143
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4817976
N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 134026792
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785084
N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55507951
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 55352317) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is CCCCN(C(=O)CSCc1ccc(C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is KWBMOZDGELVDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S2/c1-3-4-10-19(17-9-11-24(21,22)14-17)18(20)13-23-12-16-7-5-15(2)6-8-16/h5-8,17H,3-4,9-14H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 369.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55352317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).