2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide

C17H28N2OS — CID 79128909

IUPAC2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide
SMILESCc1c(N)cccc1SCC(=O)NC(C)CCCC(C)C
InChIInChI=1S/C17H28N2OS/c1-12(2)7-5-8-13(3)19-17(20)11-21-16-10-6-9-15(18)14(16)4/h6,9-10,12-13H,5,7-8,11,18H2,1-4H3,(H,19,20)
InChIKeyKWAYPZUSBMFUMM-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.00
Rot. Bonds8

About 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide

2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide (PubChem CID 79128909) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide
PubChem CID79128909
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide
SMILESCc1c(N)cccc1SCC(=O)NC(C)CCCC(C)C
InChIInChI=1S/C17H28N2OS/c1-12(2)7-5-8-13(3)19-17(20)11-21-16-10-6-9-15(18)14(16)4/h6,9-10,12-13H,5,7-8,11,18H2,1-4H3,(H,19,20)
InChIKeyKWAYPZUSBMFUMM-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide?
The IUPAC name of 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide (CID 79128909) is 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide.
What is the SMILES notation for 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide?
The canonical SMILES for 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide is Cc1c(N)cccc1SCC(=O)NC(C)CCCC(C)C.
What is the InChIKey of 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide?
The InChIKey is KWAYPZUSBMFUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-12(2)7-5-8-13(3)19-17(20)11-21-16-10-6-9-15(18)14(16)4/h6,9-10,12-13H,5,7-8,11,18H2,1-4H3,(H,19,20).
What are the key properties of 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide?
2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide has a molecular weight of 308.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide is sourced from PubChem (CID 79128909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).