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(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide

C13H23N3O2S2 — CID 156531215

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N=S(N)(=O)c1ccc(C(C)C)s1
InChIInChI=1S/C13H23N3O2S2/c1-8(2)7-10(14)13(17)16-20(15,18)12-6-5-11(19-12)9(3)4/h5-6,8-10H,7,14H2,1-4H3,(H2,15,16,17,18)/t10-,20?/m0/s1
InChIKeyOOXRDMHMTOIMQI-SMNKDYLDSA-N
MW317.48 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide

(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide (PubChem CID 156531215) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide
PubChem CID156531215
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N=S(N)(=O)c1ccc(C(C)C)s1
InChIInChI=1S/C13H23N3O2S2/c1-8(2)7-10(14)13(17)16-20(15,18)12-6-5-11(19-12)9(3)4/h5-6,8-10H,7,14H2,1-4H3,(H2,15,16,17,18)/t10-,20?/m0/s1
InChIKeyOOXRDMHMTOIMQI-SMNKDYLDSA-N
XLogP2.47
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide (CID 156531215) is (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N=S(N)(=O)c1ccc(C(C)C)s1.
What is the InChIKey of (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide?
The InChIKey is OOXRDMHMTOIMQI-SMNKDYLDSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-8(2)7-10(14)13(17)16-20(15,18)12-6-5-11(19-12)9(3)4/h5-6,8-10H,7,14H2,1-4H3,(H2,15,16,17,18)/t10-,20?/m0/s1.
What are the key properties of (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide?
(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide has a molecular weight of 317.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide is sourced from PubChem (CID 156531215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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