methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid

C10H22N2O4S2 — CID 166678844

IUPACmethyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid
SMILESCC(C)NCCOCCCS(=O)(=O)N(C)C(=O)S
InChIInChI=1S/C10H22N2O4S2/c1-9(2)11-5-7-16-6-4-8-18(14,15)12(3)10(13)17/h9,11H,4-8H2,1-3H3,(H,13,17)
InChIKeyNMABQIZYYLUCEC-UHFFFAOYSA-N
MW298.43 g/mol
LogP0.70
Rot. Bonds9

About methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid

methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid (PubChem CID 166678844) has the molecular formula C10H22N2O4S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid
PubChem CID166678844
Molecular FormulaC10H22N2O4S2
Molecular Weight298.43 g/mol
Exact Mass298.10
IUPAC Namemethyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid
SMILESCC(C)NCCOCCCS(=O)(=O)N(C)C(=O)S
InChIInChI=1S/C10H22N2O4S2/c1-9(2)11-5-7-16-6-4-8-18(14,15)12(3)10(13)17/h9,11H,4-8H2,1-3H3,(H,13,17)
InChIKeyNMABQIZYYLUCEC-UHFFFAOYSA-N
XLogP0.70
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid?
The IUPAC name of methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid (CID 166678844) is methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid.
What is the SMILES notation for methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid?
The canonical SMILES for methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid is CC(C)NCCOCCCS(=O)(=O)N(C)C(=O)S.
What is the InChIKey of methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid?
The InChIKey is NMABQIZYYLUCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O4S2/c1-9(2)11-5-7-16-6-4-8-18(14,15)12(3)10(13)17/h9,11H,4-8H2,1-3H3,(H,13,17).
What are the key properties of methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid?
methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid has a molecular weight of 298.43 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[2-(propan-2-ylamino)ethoxy]propylsulfonyl]carbamothioic S-acid is sourced from PubChem (CID 166678844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).