2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide

C13H20N2OS — CID 79134330

IUPAC2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1cccc(N)c1
InChIInChI=1S/C13H20N2OS/c1-3-11(4-2)15-13(16)9-17-12-7-5-6-10(14)8-12/h5-8,11H,3-4,9,14H2,1-2H3,(H,15,16)
InChIKeyCBUXVLFIWOQRJP-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.67
Rot. Bonds6

About 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide

2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide (PubChem CID 79134330) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide
PubChem CID79134330
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1cccc(N)c1
InChIInChI=1S/C13H20N2OS/c1-3-11(4-2)15-13(16)9-17-12-7-5-6-10(14)8-12/h5-8,11H,3-4,9,14H2,1-2H3,(H,15,16)
InChIKeyCBUXVLFIWOQRJP-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-pentan-3-ylacetamide
CID 54956909
2-[3-[1-(methylamino)ethyl]phenyl]sulfanyl-N-pentan-3-ylacetamide
CID 64660929
methyl N-[2-(3-aminophenyl)sulfanylacetyl]carbamate
CID 79133966
N-(1-aminobutan-2-yl)-2-phenylsulfanylacetamide
CID 65193463
2-(3-aminophenyl)sulfanyl-N-phenylacetamide
CID 18894236
2-(3-aminophenyl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 79134495
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 79134132
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
CID 60709345
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294651

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide (CID 79134330) is 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide?
The InChIKey is CBUXVLFIWOQRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-11(4-2)15-13(16)9-17-12-7-5-6-10(14)8-12/h5-8,11H,3-4,9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide?
2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide has a molecular weight of 252.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide is sourced from PubChem (CID 79134330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).