4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide

C12H17N3O2S — CID 114231287

IUPAC4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
SMILESNC(=O)CSCCCC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H17N3O2S/c13-9-3-1-4-10(7-9)15-12(17)5-2-6-18-8-11(14)16/h1,3-4,7H,2,5-6,8,13H2,(H2,14,16)(H,15,17)
InChIKeyRNNNUJKJAGRURX-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.21
Rot. Bonds7

About 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide

4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide (PubChem CID 114231287) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
PubChem CID114231287
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
SMILESNC(=O)CSCCCC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H17N3O2S/c13-9-3-1-4-10(7-9)15-12(17)5-2-6-18-8-11(14)16/h1,3-4,7H,2,5-6,8,13H2,(H2,14,16)(H,15,17)
InChIKeyRNNNUJKJAGRURX-UHFFFAOYSA-N
XLogP1.21
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-2-butylsulfanylacetamide
CID 43615706
N-(3-aminophenyl)-4-(azocan-1-yl)butanamide
CID 28799889
N'-(3-aminophenyl)-N-(3,4-dimethoxyphenyl)heptanediamide
CID 71483836
N-(3-aminophenyl)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63697630
N-(3-aminophenyl)-4-(3-methyl-2-oxoimidazolidin-1-yl)butanamide
CID 62490976
N-(3-aminophenyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 28995330
N-(3-aminophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 62896958
N-(3-aminophenyl)-6-(3-chlorophenyl)sulfanylhexanamide
CID 129189700
3-[(3-aminophenyl)carbamoylamino]propanamide
CID 43553830
2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
CID 43352223
N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide
CID 103288410
N-(3-aminophenyl)-4-(6-oxopyrimidin-1-yl)butanamide
CID 63767929

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide?
The IUPAC name of 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide (CID 114231287) is 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide?
The canonical SMILES for 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide is NC(=O)CSCCCC(=O)Nc1cccc(N)c1.
What is the InChIKey of 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide?
The InChIKey is RNNNUJKJAGRURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c13-9-3-1-4-10(7-9)15-12(17)5-2-6-18-8-11(14)16/h1,3-4,7H,2,5-6,8,13H2,(H2,14,16)(H,15,17).
What are the key properties of 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide?
4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide has a molecular weight of 267.35 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide is sourced from PubChem (CID 114231287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).