2-amino-4-(2-nitrophenyl)sulfanylbutanamide

C10H13N3O3S — CID 55143582

IUPAC2-amino-4-(2-nitrophenyl)sulfanylbutanamide
SMILESNC(=O)C(N)CCSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O3S/c11-7(10(12)14)5-6-17-9-4-2-1-3-8(9)13(15)16/h1-4,7H,5-6,11H2,(H2,12,14)
InChIKeyFUYVJPPRKUBEHH-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.89
Rot. Bonds6

About 2-amino-4-(2-nitrophenyl)sulfanylbutanamide

2-amino-4-(2-nitrophenyl)sulfanylbutanamide (PubChem CID 55143582) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-amino-4-(2-nitrophenyl)sulfanylbutanamide.

Molecular Properties

Compound Name2-amino-4-(2-nitrophenyl)sulfanylbutanamide
PubChem CID55143582
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name2-amino-4-(2-nitrophenyl)sulfanylbutanamide
SMILESNC(=O)C(N)CCSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O3S/c11-7(10(12)14)5-6-17-9-4-2-1-3-8(9)13(15)16/h1-4,7H,5-6,11H2,(H2,12,14)
InChIKeyFUYVJPPRKUBEHH-UHFFFAOYSA-N
XLogP0.89
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
2-amino-4-phenylsulfanylbutanamide
CID 63033398
2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742
N'-hydroxy-5-(2-nitrophenyl)sulfanylpentanimidamide
CID 54966345
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-butylsulfanyl-2-nitrobenzene
CID 12646349
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
CID 44623580
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
CID 43793891
1-amino-2-[2-(2-nitrophenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 79587386
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-nitrophenyl)sulfanylbutanamide?
The IUPAC name of 2-amino-4-(2-nitrophenyl)sulfanylbutanamide (CID 55143582) is 2-amino-4-(2-nitrophenyl)sulfanylbutanamide.
What is the SMILES notation for 2-amino-4-(2-nitrophenyl)sulfanylbutanamide?
The canonical SMILES for 2-amino-4-(2-nitrophenyl)sulfanylbutanamide is NC(=O)C(N)CCSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(2-nitrophenyl)sulfanylbutanamide?
The InChIKey is FUYVJPPRKUBEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c11-7(10(12)14)5-6-17-9-4-2-1-3-8(9)13(15)16/h1-4,7H,5-6,11H2,(H2,12,14).
What are the key properties of 2-amino-4-(2-nitrophenyl)sulfanylbutanamide?
2-amino-4-(2-nitrophenyl)sulfanylbutanamide has a molecular weight of 255.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-nitrophenyl)sulfanylbutanamide is sourced from PubChem (CID 55143582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).