carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid

C11H25N3O4S2 — CID 87956229

IUPACcarbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid
SMILESCCN(CC)CC.COC(=O)CNC(=O)S.NC(=O)S
InChIInChI=1S/C6H15N.C4H7NO3S.CH3NOS/c1-4-7(5-2)6-3;1-8-3(6)2-5-4(7)9;2-1(3)4/h4-6H2,1-3H3;2H2,1H3,(H2,5,7,9);(H3,2,3,4)
InChIKeyDDXDODWPEXFGKV-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.14
Rot. Bonds5

About carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid

carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid (PubChem CID 87956229) has the molecular formula C11H25N3O4S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid
PubChem CID87956229
Molecular FormulaC11H25N3O4S2
Molecular Weight327.47 g/mol
Exact Mass327.13
IUPAC Namecarbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid
SMILESCCN(CC)CC.COC(=O)CNC(=O)S.NC(=O)S
InChIInChI=1S/C6H15N.C4H7NO3S.CH3NOS/c1-4-7(5-2)6-3;1-8-3(6)2-5-4(7)9;2-1(3)4/h4-6H2,1-3H3;2H2,1H3,(H2,5,7,9);(H3,2,3,4)
InChIKeyDDXDODWPEXFGKV-UHFFFAOYSA-N
XLogP1.14
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid (CID 87956229) is carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid is CCN(CC)CC.COC(=O)CNC(=O)S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid?
The InChIKey is DDXDODWPEXFGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H7NO3S.CH3NOS/c1-4-7(5-2)6-3;1-8-3(6)2-5-4(7)9;2-1(3)4/h4-6H2,1-3H3;2H2,1H3,(H2,5,7,9);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid?
carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid has a molecular weight of 327.47 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid is sourced from PubChem (CID 87956229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).