O-methyl N-octadecylcarbamothioate

C20H41NOS — CID 3568843

IUPACO-methyl N-octadecylcarbamothioate
SMILESCCCCCCCCCCCCCCCCCCNC(=S)OC
InChIInChI=1S/C20H41NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(23)22-2/h3-19H2,1-2H3,(H,21,23)
InChIKeySGECOFXATPPNNW-UHFFFAOYSA-N
MW343.62 g/mol
LogP6.77
Rot. Bonds17

About O-methyl N-octadecylcarbamothioate

O-methyl N-octadecylcarbamothioate (PubChem CID 3568843) has the molecular formula C20H41NOS and a molecular weight of 343.62 g/mol. Its IUPAC name is O-methyl N-octadecylcarbamothioate.

Molecular Properties

Compound NameO-methyl N-octadecylcarbamothioate
PubChem CID3568843
Molecular FormulaC20H41NOS
Molecular Weight343.62 g/mol
Exact Mass343.29
IUPAC NameO-methyl N-octadecylcarbamothioate
SMILESCCCCCCCCCCCCCCCCCCNC(=S)OC
InChIInChI=1S/C20H41NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(23)22-2/h3-19H2,1-2H3,(H,21,23)
InChIKeySGECOFXATPPNNW-UHFFFAOYSA-N
XLogP6.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

carbamothioic S-acid;O-methyl N-hexylcarbamothioate
CID 88706477
O-butyl N-octylcarbamothioate
CID 3037485
O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
CID 90399714
O-dodecyl N-butylcarbamothioate
CID 3004093
1-butyl-3-heptylthiourea
CID 19650868
1-(2-methoxyethyl)-3-nonylthiourea
CID 19651136
N,N'-didodecylheptanedithioamide
CID 23451988
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
methyl N-nonylcarbamate
CID 5102101
octylcarbamothioylazanium bromide
CID 172750570
1-dodecyl-3-methylthiourea
CID 5151745
tetrakis(N-hexylcarbamodithioate);molybdenum(4+)
CID 157134437

Frequently Asked Questions

What is the IUPAC name of O-methyl N-octadecylcarbamothioate?
The IUPAC name of O-methyl N-octadecylcarbamothioate (CID 3568843) is O-methyl N-octadecylcarbamothioate.
What is the SMILES notation for O-methyl N-octadecylcarbamothioate?
The canonical SMILES for O-methyl N-octadecylcarbamothioate is CCCCCCCCCCCCCCCCCCNC(=S)OC.
What is the InChIKey of O-methyl N-octadecylcarbamothioate?
The InChIKey is SGECOFXATPPNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(23)22-2/h3-19H2,1-2H3,(H,21,23).
What are the key properties of O-methyl N-octadecylcarbamothioate?
O-methyl N-octadecylcarbamothioate has a molecular weight of 343.62 g/mol, XLogP of 6.77, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-octadecylcarbamothioate is sourced from PubChem (CID 3568843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).