carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate

C6H14N2O4S2 — CID 87774771

IUPACcarbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate
SMILESCOC(C)(OC)OC(N)=S.NC(=O)S
InChIInChI=1S/C5H11NO3S.CH3NOS/c1-5(7-2,8-3)9-4(6)10;2-1(3)4/h1-3H3,(H2,6,10);(H3,2,3,4)
InChIKeyWBLPOUCDEKYPJI-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.21
Rot. Bonds3

About carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate

carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate (PubChem CID 87774771) has the molecular formula C6H14N2O4S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate
PubChem CID87774771
Molecular FormulaC6H14N2O4S2
Molecular Weight242.32 g/mol
Exact Mass242.04
IUPAC Namecarbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate
SMILESCOC(C)(OC)OC(N)=S.NC(=O)S
InChIInChI=1S/C5H11NO3S.CH3NOS/c1-5(7-2,8-3)9-4(6)10;2-1(3)4/h1-3H3,(H2,6,10);(H3,2,3,4)
InChIKeyWBLPOUCDEKYPJI-UHFFFAOYSA-N
XLogP0.21
TPSA96.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate?
The IUPAC name of carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate (CID 87774771) is carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate is COC(C)(OC)OC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate?
The InChIKey is WBLPOUCDEKYPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S.CH3NOS/c1-5(7-2,8-3)9-4(6)10;2-1(3)4/h1-3H3,(H2,6,10);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate?
carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate has a molecular weight of 242.32 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate is sourced from PubChem (CID 87774771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).