carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride

C8H23Cl3N2O2S2 — CID 174436109

IUPACcarbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride
SMILESCC.CCN(CC)C(=O)S.Cl.Cl.Cl.NC(=O)S
InChIInChI=1S/C5H11NOS.C2H6.CH3NOS.3ClH/c1-3-6(4-2)5(7)8;1-2;2-1(3)4;;;/h3-4H2,1-2H3,(H,7,8);1-2H3;(H3,2,3,4);3*1H
InChIKeyYNPUALFXHNFWMJ-UHFFFAOYSA-N
MW349.78 g/mol
LogP3.66
Rot. Bonds2

About carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride

carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride (PubChem CID 174436109) has the molecular formula C8H23Cl3N2O2S2 and a molecular weight of 349.78 g/mol. Its IUPAC name is carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride.

Molecular Properties

Compound Namecarbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride
PubChem CID174436109
Molecular FormulaC8H23Cl3N2O2S2
Molecular Weight349.78 g/mol
Exact Mass348.03
IUPAC Namecarbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride
SMILESCC.CCN(CC)C(=O)S.Cl.Cl.Cl.NC(=O)S
InChIInChI=1S/C5H11NOS.C2H6.CH3NOS.3ClH/c1-3-6(4-2)5(7)8;1-2;2-1(3)4;;;/h3-4H2,1-2H3,(H,7,8);1-2H3;(H3,2,3,4);3*1H
InChIKeyYNPUALFXHNFWMJ-UHFFFAOYSA-N
XLogP3.66
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 173323063
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CID 88508313
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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride?
The IUPAC name of carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride (CID 174436109) is carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride.
What is the SMILES notation for carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride?
The canonical SMILES for carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride is CC.CCN(CC)C(=O)S.Cl.Cl.Cl.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride?
The InChIKey is YNPUALFXHNFWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS.C2H6.CH3NOS.3ClH/c1-3-6(4-2)5(7)8;1-2;2-1(3)4;;;/h3-4H2,1-2H3,(H,7,8);1-2H3;(H3,2,3,4);3*1H.
What are the key properties of carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride?
carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride has a molecular weight of 349.78 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride is sourced from PubChem (CID 174436109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).