S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate

C7H16N2OS — CID 19851815

IUPACS-(2-aminoethyl) N-(2-methylpropyl)carbamothioate
SMILESCC(C)CNC(=O)SCCN
InChIInChI=1S/C7H16N2OS/c1-6(2)5-9-7(10)11-4-3-8/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyOUHFGMXAUFEMDC-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.04
Rot. Bonds4

About S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate

S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate (PubChem CID 19851815) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate.

Molecular Properties

Compound NameS-(2-aminoethyl) N-(2-methylpropyl)carbamothioate
PubChem CID19851815
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC NameS-(2-aminoethyl) N-(2-methylpropyl)carbamothioate
SMILESCC(C)CNC(=O)SCCN
InChIInChI=1S/C7H16N2OS/c1-6(2)5-9-7(10)11-4-3-8/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyOUHFGMXAUFEMDC-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
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

N-(gamma-Dimethylaminopropyl)thiocarbamic acid S-ethyl ester
CID 29697
Prothiocarb hydrochloride
CID 13503892
(3-{[(Ethylsulfanyl)carbonyl]amino}propyl)dimethylazanium chloride
CID 29696
S-Ethyl propylcarbamothioate
CID 181617
Carbamothioic acid, N-ethyl S-ethyl ester
CID 181614
S-propan-2-yl N-ethylcarbamothioate
CID 55299382
S-[2-[(dimethylamino)methyl]-3-(propan-2-ylcarbamoylsulfanyl)propyl] N-propan-2-ylcarbamothioate
CID 14948469
Carbamothioic acid, ethyl-, S-propyl ester
CID 181615
N-(3-methylaminopropyl)-thiocarbamic acid-S-ethyl ester
CID 129693156
Carbamothioic acid, propyl-, S-propyl ester
CID 181618
S-butyl N-ethylcarbamothioate
CID 11651193
S-[2-(butylcarbamoylsulfanyl)ethyl] N-butylcarbamothioate
CID 13593216

Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate?
The IUPAC name of S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate (CID 19851815) is S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate.
What is the SMILES notation for S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate?
The canonical SMILES for S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate is CC(C)CNC(=O)SCCN.
What is the InChIKey of S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate?
The InChIKey is OUHFGMXAUFEMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-6(2)5-9-7(10)11-4-3-8/h6H,3-5,8H2,1-2H3,(H,9,10).
What are the key properties of S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate?
S-(2-aminoethyl) N-(2-methylpropyl)carbamothioate has a molecular weight of 176.28 g/mol, XLogP of 1.04, 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-(2-methylpropyl)carbamothioate is sourced from PubChem (CID 19851815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).