S-ethyl carbamothioate

C3H7NOS — CID 12673087

IUPACS-ethyl carbamothioate
SMILESCCSC(N)=O
InChIInChI=1S/C3H7NOS/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
InChIKeyYRNIQASZWVFCJP-UHFFFAOYSA-N
MW105.16 g/mol
LogP0.82
Rot. Bonds1

About S-ethyl carbamothioate

S-ethyl carbamothioate (PubChem CID 12673087) has the molecular formula C3H7NOS and a molecular weight of 105.16 g/mol. Its IUPAC name is S-ethyl carbamothioate.

Molecular Properties

Compound NameS-ethyl carbamothioate
PubChem CID12673087
Molecular FormulaC3H7NOS
Molecular Weight105.16 g/mol
Exact Mass105.02
IUPAC NameS-ethyl carbamothioate
SMILESCCSC(N)=O
InChIInChI=1S/C3H7NOS/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
InChIKeyYRNIQASZWVFCJP-UHFFFAOYSA-N
XLogP0.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.16
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-propyl carbamothioate;dihydrochloride
CID 88720488
[amino(ethylsulfanyl)methylidene]azanium
CID 5048191
S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate
CID 88837286
S-ethyl 2-hydroxyethanethioate
CID 57098490
(Z)-3-ethylsulfanylbut-2-en-2-amine
CID 137400576
carbamic acid;disulfanylethane
CID 146590637
[amino(ethylsulfanyl)methylidene]-methylazanium
CID 101002214
S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate
CID 27159
ethane;S-(2-methoxybutyl) carbamothioate
CID 144757844
S-ethyl 3-oxobutanethioate
CID 538325
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium
CID 87157632

Frequently Asked Questions

What is the IUPAC name of S-ethyl carbamothioate?
The IUPAC name of S-ethyl carbamothioate (CID 12673087) is S-ethyl carbamothioate.
What is the SMILES notation for S-ethyl carbamothioate?
The canonical SMILES for S-ethyl carbamothioate is CCSC(N)=O.
What is the InChIKey of S-ethyl carbamothioate?
The InChIKey is YRNIQASZWVFCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5).
What are the key properties of S-ethyl carbamothioate?
S-ethyl carbamothioate has a molecular weight of 105.16 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl carbamothioate is sourced from PubChem (CID 12673087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).