S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate

C8H17N3O2S — CID 91696205

IUPACS-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)NCCSC(=O)N(C)C
InChIInChI=1S/C8H17N3O2S/c1-10(2)7(12)9-5-6-14-8(13)11(3)4/h5-6H2,1-4H3,(H,9,12)
InChIKeyKLHZSKSTTJZISE-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.67
Rot. Bonds3

About S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate

S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate (PubChem CID 91696205) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate
PubChem CID91696205
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC NameS-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)NCCSC(=O)N(C)C
InChIInChI=1S/C8H17N3O2S/c1-10(2)7(12)9-5-6-14-8(13)11(3)4/h5-6H2,1-4H3,(H,9,12)
InChIKeyKLHZSKSTTJZISE-UHFFFAOYSA-N
XLogP0.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate (CID 91696205) is S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate is CN(C)C(=O)NCCSC(=O)N(C)C.
What is the InChIKey of S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate?
The InChIKey is KLHZSKSTTJZISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-10(2)7(12)9-5-6-14-8(13)11(3)4/h5-6H2,1-4H3,(H,9,12).
What are the key properties of S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate?
S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate has a molecular weight of 219.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dimethylcarbamoylamino)ethyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 91696205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).