carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid

C14H26N4O2S2 — CID 88793272

IUPACcarbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid
SMILESCCN(CC)CC.Cc1cccc(NC(=O)S)n1.NC(=O)S
InChIInChI=1S/C7H8N2OS.C6H15N.CH3NOS/c1-5-3-2-4-6(8-5)9-7(10)11;1-4-7(5-2)6-3;2-1(3)4/h2-4H,1H3,(H2,8,9,10,11);4-6H2,1-3H3;(H3,2,3,4)
InChIKeyFDVCHEGOKYBNQO-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.19
Rot. Bonds4

About carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid

carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid (PubChem CID 88793272) has the molecular formula C14H26N4O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid
PubChem CID88793272
Molecular FormulaC14H26N4O2S2
Molecular Weight346.52 g/mol
Exact Mass346.15
IUPAC Namecarbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid
SMILESCCN(CC)CC.Cc1cccc(NC(=O)S)n1.NC(=O)S
InChIInChI=1S/C7H8N2OS.C6H15N.CH3NOS/c1-5-3-2-4-6(8-5)9-7(10)11;1-4-7(5-2)6-3;2-1(3)4/h2-4H,1H3,(H2,8,9,10,11);4-6H2,1-3H3;(H3,2,3,4)
InChIKeyFDVCHEGOKYBNQO-UHFFFAOYSA-N
XLogP3.19
TPSA88.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;(6-methyl-2-pyridinyl)carbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid (CID 88793272) is carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid is CCN(CC)CC.Cc1cccc(NC(=O)S)n1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid?
The InChIKey is FDVCHEGOKYBNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS.C6H15N.CH3NOS/c1-5-3-2-4-6(8-5)9-7(10)11;1-4-7(5-2)6-3;2-1(3)4/h2-4H,1H3,(H2,8,9,10,11);4-6H2,1-3H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid?
carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid has a molecular weight of 346.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;N,N-diethylethanamine;(6-methyl-2-pyridinyl)carbamothioic S-acid is sourced from PubChem (CID 88793272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).