S-(diethylamino) N,N-diethylcarbamothioate

C9H20N2OS — CID 547045

IUPACS-(diethylamino) N,N-diethylcarbamothioate
SMILESCCN(CC)SC(=O)N(CC)CC
InChIInChI=1S/C9H20N2OS/c1-5-10(6-2)9(12)13-11(7-3)8-4/h5-8H2,1-4H3
InChIKeyBVEAVMUSLRMKPZ-UHFFFAOYSA-N
MW204.34 g/mol
LogP2.44
Rot. Bonds5

About S-(diethylamino) N,N-diethylcarbamothioate

S-(diethylamino) N,N-diethylcarbamothioate (PubChem CID 547045) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is S-(diethylamino) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-(diethylamino) N,N-diethylcarbamothioate
PubChem CID547045
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC NameS-(diethylamino) N,N-diethylcarbamothioate
SMILESCCN(CC)SC(=O)N(CC)CC
InChIInChI=1S/C9H20N2OS/c1-5-10(6-2)9(12)13-11(7-3)8-4/h5-8H2,1-4H3
InChIKeyBVEAVMUSLRMKPZ-UHFFFAOYSA-N
XLogP2.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(diethylamino) N,N-diethylcarbamothioate?
The IUPAC name of S-(diethylamino) N,N-diethylcarbamothioate (CID 547045) is S-(diethylamino) N,N-diethylcarbamothioate.
What is the SMILES notation for S-(diethylamino) N,N-diethylcarbamothioate?
The canonical SMILES for S-(diethylamino) N,N-diethylcarbamothioate is CCN(CC)SC(=O)N(CC)CC.
What is the InChIKey of S-(diethylamino) N,N-diethylcarbamothioate?
The InChIKey is BVEAVMUSLRMKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-5-10(6-2)9(12)13-11(7-3)8-4/h5-8H2,1-4H3.
What are the key properties of S-(diethylamino) N,N-diethylcarbamothioate?
S-(diethylamino) N,N-diethylcarbamothioate has a molecular weight of 204.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(diethylamino) N,N-diethylcarbamothioate is sourced from PubChem (CID 547045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).