N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid

C15H32N2OS — CID 173418699

IUPACN,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid
SMILESCC1CCC(C)CN(C(=O)S)C1.CCN(CC)CC
InChIInChI=1S/C9H17NOS.C6H15N/c1-7-3-4-8(2)6-10(5-7)9(11)12;1-4-7(5-2)6-3/h7-8H,3-6H2,1-2H3,(H,11,12);4-6H2,1-3H3
InChIKeyLOHQPXOKBRUSMT-UHFFFAOYSA-N
MW288.50 g/mol
LogP3.75
Rot. Bonds3

About N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid

N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid (PubChem CID 173418699) has the molecular formula C15H32N2OS and a molecular weight of 288.50 g/mol. Its IUPAC name is N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid.

Molecular Properties

Compound NameN,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid
PubChem CID173418699
Molecular FormulaC15H32N2OS
Molecular Weight288.50 g/mol
Exact Mass288.22
IUPAC NameN,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid
SMILESCC1CCC(C)CN(C(=O)S)C1.CCN(CC)CC
InChIInChI=1S/C9H17NOS.C6H15N/c1-7-3-4-8(2)6-10(5-7)9(11)12;1-4-7(5-2)6-3/h7-8H,3-6H2,1-2H3,(H,11,12);4-6H2,1-3H3
InChIKeyLOHQPXOKBRUSMT-UHFFFAOYSA-N
XLogP3.75
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid?
The IUPAC name of N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid (CID 173418699) is N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid.
What is the SMILES notation for N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid?
The canonical SMILES for N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid is CC1CCC(C)CN(C(=O)S)C1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid?
The InChIKey is LOHQPXOKBRUSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS.C6H15N/c1-7-3-4-8(2)6-10(5-7)9(11)12;1-4-7(5-2)6-3/h7-8H,3-6H2,1-2H3,(H,11,12);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid?
N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid has a molecular weight of 288.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3,6-dimethylazepane-1-carbothioic S-acid is sourced from PubChem (CID 173418699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).