methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate

C13H24N2O4S — CID 159372658

IUPACmethyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate
SMILES[H]/N=C(\SCCCCCCCC)N(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H24N2O4S/c1-4-5-6-7-8-9-10-20-11(14)15(12(16)18-2)13(17)19-3/h14H,4-10H2,1-3H3/b14-11-
InChIKeyLJXYRIYCBUFOLT-KAMYIIQDSA-N
MW304.41 g/mol
LogP3.85
Rot. Bonds7

About methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate

methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate (PubChem CID 159372658) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate.

Molecular Properties

Compound Namemethyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate
PubChem CID159372658
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Namemethyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate
SMILES[H]/N=C(\SCCCCCCCC)N(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H24N2O4S/c1-4-5-6-7-8-9-10-20-11(14)15(12(16)18-2)13(17)19-3/h14H,4-10H2,1-3H3/b14-11-
InChIKeyLJXYRIYCBUFOLT-KAMYIIQDSA-N
XLogP3.85
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

octyl N,N-diacetylcarbamimidothioate
CID 157107542
hexadecyl N,N-diethylcarbamimidothioate
CID 53437353
undecylsulfanylformic acid
CID 140960974
methyl N-hexyl-N-methylcarbamate
CID 14923771
S-heptadecyl ethanethioate
CID 540884
methyl butylsulfanylformate
CID 18471928
3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
CID 149152534
butyl N-(dimethylcarbamoyl)carbamimidothioate
CID 173453179
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
methyl (hexyldisulfanyl)formate
CID 88806966
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 4-octylsulfanylcarbonylbenzoate
CID 11185929

Frequently Asked Questions

What is the IUPAC name of methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate?
The IUPAC name of methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate (CID 159372658) is methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate.
What is the SMILES notation for methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate?
The canonical SMILES for methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate is [H]/N=C(\SCCCCCCCC)N(C(=O)OC)C(=O)OC.
What is the InChIKey of methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate?
The InChIKey is LJXYRIYCBUFOLT-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-4-5-6-7-8-9-10-20-11(14)15(12(16)18-2)13(17)19-3/h14H,4-10H2,1-3H3/b14-11-.
What are the key properties of methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate?
methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate has a molecular weight of 304.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate is sourced from PubChem (CID 159372658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).