O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate

C16H32N2O2S2 — CID 90399714

IUPACO-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
SMILESCCCCOC(=S)NCCCCCCNC(=S)OCCCC
InChIInChI=1S/C16H32N2O2S2/c1-3-5-13-19-15(21)17-11-9-7-8-10-12-18-16(22)20-14-6-4-2/h3-14H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyPCJUXBBQZRDOOL-UHFFFAOYSA-N
MW348.58 g/mol
LogP3.93
Rot. Bonds13

About O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate

O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate (PubChem CID 90399714) has the molecular formula C16H32N2O2S2 and a molecular weight of 348.58 g/mol. Its IUPAC name is O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate.

Molecular Properties

Compound NameO-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
PubChem CID90399714
Molecular FormulaC16H32N2O2S2
Molecular Weight348.58 g/mol
Exact Mass348.19
IUPAC NameO-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
SMILESCCCCOC(=S)NCCCCCCNC(=S)OCCCC
InChIInChI=1S/C16H32N2O2S2/c1-3-5-13-19-15(21)17-11-9-7-8-10-12-18-16(22)20-14-6-4-2/h3-14H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyPCJUXBBQZRDOOL-UHFFFAOYSA-N
XLogP3.93
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-butyl N-octylcarbamothioate
CID 3037485
O-dodecyl N-butylcarbamothioate
CID 3004093
O-methyl N-octadecylcarbamothioate
CID 3568843
O-octadecyl N-(2-methylsulfanylethyl)carbamothioate
CID 59187696
O-heptyl N-methylcarbamothioate
CID 122425095
O-undecyl N-methylcarbamothioate
CID 3037483
carbamothioic S-acid;O-methyl N-hexylcarbamothioate
CID 88706477
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
1-butyl-3-heptylthiourea
CID 19650868

Frequently Asked Questions

What is the IUPAC name of O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate?
The IUPAC name of O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate (CID 90399714) is O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate.
What is the SMILES notation for O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate?
The canonical SMILES for O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate is CCCCOC(=S)NCCCCCCNC(=S)OCCCC.
What is the InChIKey of O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate?
The InChIKey is PCJUXBBQZRDOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S2/c1-3-5-13-19-15(21)17-11-9-7-8-10-12-18-16(22)20-14-6-4-2/h3-14H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate?
O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate has a molecular weight of 348.58 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate is sourced from PubChem (CID 90399714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).