N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane

C12H27N3O2S — CID 170585957

IUPACN,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane
SMILESCCC.CNC(=O)C(NC(=O)CN(C)S)C(C)C
InChIInChI=1S/C9H19N3O2S.C3H8/c1-6(2)8(9(14)10-3)11-7(13)5-12(4)15;1-3-2/h6,8,15H,5H2,1-4H3,(H,10,14)(H,11,13);3H2,1-2H3
InChIKeyTXORQIVUNBHJKC-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.07
Rot. Bonds5

About N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane

N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane (PubChem CID 170585957) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane.

Molecular Properties

Compound NameN,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane
PubChem CID170585957
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane
SMILESCCC.CNC(=O)C(NC(=O)CN(C)S)C(C)C
InChIInChI=1S/C9H19N3O2S.C3H8/c1-6(2)8(9(14)10-3)11-7(13)5-12(4)15;1-3-2/h6,8,15H,5H2,1-4H3,(H,10,14)(H,11,13);3H2,1-2H3
InChIKeyTXORQIVUNBHJKC-UHFFFAOYSA-N
XLogP1.07
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane?
The IUPAC name of N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane (CID 170585957) is N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane.
What is the SMILES notation for N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane?
The canonical SMILES for N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane is CCC.CNC(=O)C(NC(=O)CN(C)S)C(C)C.
What is the InChIKey of N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane?
The InChIKey is TXORQIVUNBHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S.C3H8/c1-6(2)8(9(14)10-3)11-7(13)5-12(4)15;1-3-2/h6,8,15H,5H2,1-4H3,(H,10,14)(H,11,13);3H2,1-2H3.
What are the key properties of N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane?
N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane has a molecular weight of 277.43 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane is sourced from PubChem (CID 170585957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).