N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide

C17H25NO2S — CID 75533757

IUPACN-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide
SMILESCc1ccc(CCCC(=O)N(C)C2CCS(=O)CC2)cc1
InChIInChI=1S/C17H25NO2S/c1-14-6-8-15(9-7-14)4-3-5-17(19)18(2)16-10-12-21(20)13-11-16/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyRZRZVQKSWAMLKR-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.69
Rot. Bonds5

About N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide

N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide (PubChem CID 75533757) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide.

Molecular Properties

Compound NameN-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide
PubChem CID75533757
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide
SMILESCc1ccc(CCCC(=O)N(C)C2CCS(=O)CC2)cc1
InChIInChI=1S/C17H25NO2S/c1-14-6-8-15(9-7-14)4-3-5-17(19)18(2)16-10-12-21(20)13-11-16/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyRZRZVQKSWAMLKR-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide?
The IUPAC name of N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide (CID 75533757) is N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide.
What is the SMILES notation for N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide?
The canonical SMILES for N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide is Cc1ccc(CCCC(=O)N(C)C2CCS(=O)CC2)cc1.
What is the InChIKey of N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide?
The InChIKey is RZRZVQKSWAMLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-14-6-8-15(9-7-14)4-3-5-17(19)18(2)16-10-12-21(20)13-11-16/h6-9,16H,3-5,10-13H2,1-2H3.
What are the key properties of N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide?
N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide has a molecular weight of 307.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylphenyl)-N-(1-oxothian-4-yl)butanamide is sourced from PubChem (CID 75533757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).