S-propan-2-yl N-ethylcarbamothioate

C6H13NOS — CID 55299382

IUPACS-propan-2-yl N-ethylcarbamothioate
SMILESCCNC(=O)SC(C)C
InChIInChI=1S/C6H13NOS/c1-4-7-6(8)9-5(2)3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyKMNUYYDZFHFNNA-UHFFFAOYSA-N
MW147.24 g/mol
LogP1.86
Rot. Bonds2

About S-propan-2-yl N-ethylcarbamothioate

S-propan-2-yl N-ethylcarbamothioate (PubChem CID 55299382) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is S-propan-2-yl N-ethylcarbamothioate.

Molecular Properties

Compound NameS-propan-2-yl N-ethylcarbamothioate
PubChem CID55299382
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC NameS-propan-2-yl N-ethylcarbamothioate
SMILESCCNC(=O)SC(C)C
InChIInChI=1S/C6H13NOS/c1-4-7-6(8)9-5(2)3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyKMNUYYDZFHFNNA-UHFFFAOYSA-N
XLogP1.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl N-ethylcarbamothioate?
The IUPAC name of S-propan-2-yl N-ethylcarbamothioate (CID 55299382) is S-propan-2-yl N-ethylcarbamothioate.
What is the SMILES notation for S-propan-2-yl N-ethylcarbamothioate?
The canonical SMILES for S-propan-2-yl N-ethylcarbamothioate is CCNC(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl N-ethylcarbamothioate?
The InChIKey is KMNUYYDZFHFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-4-7-6(8)9-5(2)3/h5H,4H2,1-3H3,(H,7,8).
What are the key properties of S-propan-2-yl N-ethylcarbamothioate?
S-propan-2-yl N-ethylcarbamothioate has a molecular weight of 147.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl N-ethylcarbamothioate is sourced from PubChem (CID 55299382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).