S-(2-aminoethyl) N-butan-2-ylcarbamothioate

C7H16N2OS — CID 19851808

IUPACS-(2-aminoethyl) N-butan-2-ylcarbamothioate
SMILESCCC(C)NC(=O)SCCN
InChIInChI=1S/C7H16N2OS/c1-3-6(2)9-7(10)11-5-4-8/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyQMANWDSELASJJR-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.19
Rot. Bonds4

About S-(2-aminoethyl) N-butan-2-ylcarbamothioate

S-(2-aminoethyl) N-butan-2-ylcarbamothioate (PubChem CID 19851808) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is S-(2-aminoethyl) N-butan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-(2-aminoethyl) N-butan-2-ylcarbamothioate
PubChem CID19851808
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC NameS-(2-aminoethyl) N-butan-2-ylcarbamothioate
SMILESCCC(C)NC(=O)SCCN
InChIInChI=1S/C7H16N2OS/c1-3-6(2)9-7(10)11-5-4-8/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyQMANWDSELASJJR-UHFFFAOYSA-N
XLogP1.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) N-butan-2-ylcarbamothioate?
The IUPAC name of S-(2-aminoethyl) N-butan-2-ylcarbamothioate (CID 19851808) is S-(2-aminoethyl) N-butan-2-ylcarbamothioate.
What is the SMILES notation for S-(2-aminoethyl) N-butan-2-ylcarbamothioate?
The canonical SMILES for S-(2-aminoethyl) N-butan-2-ylcarbamothioate is CCC(C)NC(=O)SCCN.
What is the InChIKey of S-(2-aminoethyl) N-butan-2-ylcarbamothioate?
The InChIKey is QMANWDSELASJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-3-6(2)9-7(10)11-5-4-8/h6H,3-5,8H2,1-2H3,(H,9,10).
What are the key properties of S-(2-aminoethyl) N-butan-2-ylcarbamothioate?
S-(2-aminoethyl) N-butan-2-ylcarbamothioate has a molecular weight of 176.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) N-butan-2-ylcarbamothioate is sourced from PubChem (CID 19851808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).