S-ethyl N,N-di(propan-2-yl)carbamothioate

C9H19NOS — CID 12877612

IUPACS-ethyl N,N-di(propan-2-yl)carbamothioate
SMILESCCSC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C9H19NOS/c1-6-12-9(11)10(7(2)3)8(4)5/h7-8H,6H2,1-5H3
InChIKeyJAYHROIJQUAQCI-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.98
Rot. Bonds3

About S-ethyl N,N-di(propan-2-yl)carbamothioate

S-ethyl N,N-di(propan-2-yl)carbamothioate (PubChem CID 12877612) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is S-ethyl N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-ethyl N,N-di(propan-2-yl)carbamothioate
PubChem CID12877612
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameS-ethyl N,N-di(propan-2-yl)carbamothioate
SMILESCCSC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C9H19NOS/c1-6-12-9(11)10(7(2)3)8(4)5/h7-8H,6H2,1-5H3
InChIKeyJAYHROIJQUAQCI-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-ethyl N,N-di(propan-2-yl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-ethyl N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of S-ethyl N,N-di(propan-2-yl)carbamothioate (CID 12877612) is S-ethyl N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for S-ethyl N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for S-ethyl N,N-di(propan-2-yl)carbamothioate is CCSC(=O)N(C(C)C)C(C)C.
What is the InChIKey of S-ethyl N,N-di(propan-2-yl)carbamothioate?
The InChIKey is JAYHROIJQUAQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-6-12-9(11)10(7(2)3)8(4)5/h7-8H,6H2,1-5H3.
What are the key properties of S-ethyl N,N-di(propan-2-yl)carbamothioate?
S-ethyl N,N-di(propan-2-yl)carbamothioate has a molecular weight of 189.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 12877612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).