S-(2-aminoethyl) N-cyclohexylcarbamothioate

C9H18N2OS — CID 19851844

IUPACS-(2-aminoethyl) N-cyclohexylcarbamothioate
SMILESNCCSC(=O)NC1CCCCC1
InChIInChI=1S/C9H18N2OS/c10-6-7-13-9(12)11-8-4-2-1-3-5-8/h8H,1-7,10H2,(H,11,12)
InChIKeyQCJHEEMYHDRWJQ-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.72
Rot. Bonds3

About S-(2-aminoethyl) N-cyclohexylcarbamothioate

S-(2-aminoethyl) N-cyclohexylcarbamothioate (PubChem CID 19851844) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is S-(2-aminoethyl) N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameS-(2-aminoethyl) N-cyclohexylcarbamothioate
PubChem CID19851844
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC NameS-(2-aminoethyl) N-cyclohexylcarbamothioate
SMILESNCCSC(=O)NC1CCCCC1
InChIInChI=1S/C9H18N2OS/c10-6-7-13-9(12)11-8-4-2-1-3-5-8/h8H,1-7,10H2,(H,11,12)
InChIKeyQCJHEEMYHDRWJQ-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.72
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-cyclohexylcarbamothioate?
The IUPAC name of S-(2-aminoethyl) N-cyclohexylcarbamothioate (CID 19851844) is S-(2-aminoethyl) N-cyclohexylcarbamothioate.
What is the SMILES notation for S-(2-aminoethyl) N-cyclohexylcarbamothioate?
The canonical SMILES for S-(2-aminoethyl) N-cyclohexylcarbamothioate is NCCSC(=O)NC1CCCCC1.
What is the InChIKey of S-(2-aminoethyl) N-cyclohexylcarbamothioate?
The InChIKey is QCJHEEMYHDRWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c10-6-7-13-9(12)11-8-4-2-1-3-5-8/h8H,1-7,10H2,(H,11,12).
What are the key properties of S-(2-aminoethyl) N-cyclohexylcarbamothioate?
S-(2-aminoethyl) N-cyclohexylcarbamothioate has a molecular weight of 202.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) N-cyclohexylcarbamothioate is sourced from PubChem (CID 19851844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).