methyl N-butyl-N'-decylcarbamimidothioate

C16H34N2S — CID 18669690

IUPACmethyl N-butyl-N'-decylcarbamimidothioate
SMILESCCCCCCCCCC/N=C(/NCCCC)SC
InChIInChI=1S/C16H34N2S/c1-4-6-8-9-10-11-12-13-15-18-16(19-3)17-14-7-5-2/h4-15H2,1-3H3,(H,17,18)
InChIKeyOSFAKZXGIPZRRE-UHFFFAOYSA-N
MW286.53 g/mol
LogP5.24
Rot. Bonds12

About methyl N-butyl-N'-decylcarbamimidothioate

methyl N-butyl-N'-decylcarbamimidothioate (PubChem CID 18669690) has the molecular formula C16H34N2S and a molecular weight of 286.53 g/mol. Its IUPAC name is methyl N-butyl-N'-decylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-butyl-N'-decylcarbamimidothioate
PubChem CID18669690
Molecular FormulaC16H34N2S
Molecular Weight286.53 g/mol
Exact Mass286.24
IUPAC Namemethyl N-butyl-N'-decylcarbamimidothioate
SMILESCCCCCCCCCC/N=C(/NCCCC)SC
InChIInChI=1S/C16H34N2S/c1-4-6-8-9-10-11-12-13-15-18-16(19-3)17-14-7-5-2/h4-15H2,1-3H3,(H,17,18)
InChIKeyOSFAKZXGIPZRRE-UHFFFAOYSA-N
XLogP5.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of methyl N-butyl-N'-decylcarbamimidothioate?
The IUPAC name of methyl N-butyl-N'-decylcarbamimidothioate (CID 18669690) is methyl N-butyl-N'-decylcarbamimidothioate.
What is the SMILES notation for methyl N-butyl-N'-decylcarbamimidothioate?
The canonical SMILES for methyl N-butyl-N'-decylcarbamimidothioate is CCCCCCCCCC/N=C(/NCCCC)SC.
What is the InChIKey of methyl N-butyl-N'-decylcarbamimidothioate?
The InChIKey is OSFAKZXGIPZRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2S/c1-4-6-8-9-10-11-12-13-15-18-16(19-3)17-14-7-5-2/h4-15H2,1-3H3,(H,17,18).
What are the key properties of methyl N-butyl-N'-decylcarbamimidothioate?
methyl N-butyl-N'-decylcarbamimidothioate has a molecular weight of 286.53 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butyl-N'-decylcarbamimidothioate is sourced from PubChem (CID 18669690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).