octyl N,N-diacetylcarbamimidothioate

C13H24N2O2S — CID 157107542

IUPACoctyl N,N-diacetylcarbamimidothioate
SMILES[H]/N=C(\SCCCCCCCC)N(C(C)=O)C(C)=O
InChIInChI=1S/C13H24N2O2S/c1-4-5-6-7-8-9-10-18-13(14)15(11(2)16)12(3)17/h14H,4-10H2,1-3H3/b14-13-
InChIKeyAGLWCHDWSCVMQU-YPKPFQOOSA-N
MW272.41 g/mol
LogP3.41
Rot. Bonds7

About octyl N,N-diacetylcarbamimidothioate

octyl N,N-diacetylcarbamimidothioate (PubChem CID 157107542) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is octyl N,N-diacetylcarbamimidothioate.

Molecular Properties

Compound Nameoctyl N,N-diacetylcarbamimidothioate
PubChem CID157107542
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nameoctyl N,N-diacetylcarbamimidothioate
SMILES[H]/N=C(\SCCCCCCCC)N(C(C)=O)C(C)=O
InChIInChI=1S/C13H24N2O2S/c1-4-5-6-7-8-9-10-18-13(14)15(11(2)16)12(3)17/h14H,4-10H2,1-3H3/b14-13-
InChIKeyAGLWCHDWSCVMQU-YPKPFQOOSA-N
XLogP3.41
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze octyl N,N-diacetylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate
CID 159372658
hexadecyl N,N-diethylcarbamimidothioate
CID 53437353
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
CID 149152534
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700
[(Z)-octadec-9-enyl] carbamimidothioate
CID 132599711
S-butyl nonanethioate
CID 10421399
N-decyl-N-methylacetamide
CID 22114742
hexadecyl 2-acetyl-3-oxobutanedithioate
CID 174620875
S-hexyl prop-2-enethioate
CID 57039086

Frequently Asked Questions

What is the IUPAC name of octyl N,N-diacetylcarbamimidothioate?
The IUPAC name of octyl N,N-diacetylcarbamimidothioate (CID 157107542) is octyl N,N-diacetylcarbamimidothioate.
What is the SMILES notation for octyl N,N-diacetylcarbamimidothioate?
The canonical SMILES for octyl N,N-diacetylcarbamimidothioate is [H]/N=C(\SCCCCCCCC)N(C(C)=O)C(C)=O.
What is the InChIKey of octyl N,N-diacetylcarbamimidothioate?
The InChIKey is AGLWCHDWSCVMQU-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-4-5-6-7-8-9-10-18-13(14)15(11(2)16)12(3)17/h14H,4-10H2,1-3H3/b14-13-.
What are the key properties of octyl N,N-diacetylcarbamimidothioate?
octyl N,N-diacetylcarbamimidothioate has a molecular weight of 272.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N,N-diacetylcarbamimidothioate is sourced from PubChem (CID 157107542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).