S-(2-aminoethyl) N-pentan-3-ylcarbamothioate

C8H18N2OS — CID 19851838

IUPACS-(2-aminoethyl) N-pentan-3-ylcarbamothioate
SMILESCCC(CC)NC(=O)SCCN
InChIInChI=1S/C8H18N2OS/c1-3-7(4-2)10-8(11)12-6-5-9/h7H,3-6,9H2,1-2H3,(H,10,11)
InChIKeyQKFCFLDOJQVTSB-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.58
Rot. Bonds5

About S-(2-aminoethyl) N-pentan-3-ylcarbamothioate

S-(2-aminoethyl) N-pentan-3-ylcarbamothioate (PubChem CID 19851838) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is S-(2-aminoethyl) N-pentan-3-ylcarbamothioate.

Molecular Properties

Compound NameS-(2-aminoethyl) N-pentan-3-ylcarbamothioate
PubChem CID19851838
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC NameS-(2-aminoethyl) N-pentan-3-ylcarbamothioate
SMILESCCC(CC)NC(=O)SCCN
InChIInChI=1S/C8H18N2OS/c1-3-7(4-2)10-8(11)12-6-5-9/h7H,3-6,9H2,1-2H3,(H,10,11)
InChIKeyQKFCFLDOJQVTSB-UHFFFAOYSA-N
XLogP1.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-pentan-3-ylpropanamide
CID 14333664
2-[2-aminoethyl(methyl)amino]-N-pentan-3-ylacetamide
CID 61486750
2-(2-aminoethylsulfinyl)-N-pentan-3-ylacetamide
CID 81175881
2-(2-aminoethylsulfinyl)-N-pentan-3-ylpropanamide
CID 81175017
2-amino-N-(1-methylsulfanylpentan-3-yl)acetamide
CID 58388308
2-(3-aminopropylamino)-N-pentan-3-ylacetamide
CID 62273335
methyl N-(1-aminopentan-3-yl)carbamate
CID 62651614
N-[(3S)-6-aminohexan-3-yl]acetamide
CID 143107836
S-(2-aminoethyl) butanethioate;hydrochloride
CID 170992696
calcium;N-pentan-3-ylcarbamothioate;carbamothioate
CID 118002371
2-(3-aminopropylamino)-N-pentan-3-ylpropanamide
CID 62275033
N-(1-aminopentan-3-yl)hexanamide
CID 62652516

Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) N-pentan-3-ylcarbamothioate?
The IUPAC name of S-(2-aminoethyl) N-pentan-3-ylcarbamothioate (CID 19851838) is S-(2-aminoethyl) N-pentan-3-ylcarbamothioate.
What is the SMILES notation for S-(2-aminoethyl) N-pentan-3-ylcarbamothioate?
The canonical SMILES for S-(2-aminoethyl) N-pentan-3-ylcarbamothioate is CCC(CC)NC(=O)SCCN.
What is the InChIKey of S-(2-aminoethyl) N-pentan-3-ylcarbamothioate?
The InChIKey is QKFCFLDOJQVTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-3-7(4-2)10-8(11)12-6-5-9/h7H,3-6,9H2,1-2H3,(H,10,11).
What are the key properties of S-(2-aminoethyl) N-pentan-3-ylcarbamothioate?
S-(2-aminoethyl) N-pentan-3-ylcarbamothioate has a molecular weight of 190.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) N-pentan-3-ylcarbamothioate is sourced from PubChem (CID 19851838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).