O-octadecyl 3,5-diaminobenzenecarbothioate

C25H44N2OS — CID 141261307

IUPACO-octadecyl 3,5-diaminobenzenecarbothioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)c1cc(N)cc(N)c1
InChIInChI=1S/C25H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25(29)22-19-23(26)21-24(27)20-22/h19-21H,2-18,26-27H2,1H3
InChIKeyUAVSDZUIAJNRFE-UHFFFAOYSA-N
MW420.71 g/mol
LogP7.80
Rot. Bonds18

About O-octadecyl 3,5-diaminobenzenecarbothioate

O-octadecyl 3,5-diaminobenzenecarbothioate (PubChem CID 141261307) has the molecular formula C25H44N2OS and a molecular weight of 420.71 g/mol. Its IUPAC name is O-octadecyl 3,5-diaminobenzenecarbothioate.

Molecular Properties

Compound NameO-octadecyl 3,5-diaminobenzenecarbothioate
PubChem CID141261307
Molecular FormulaC25H44N2OS
Molecular Weight420.71 g/mol
Exact Mass420.32
IUPAC NameO-octadecyl 3,5-diaminobenzenecarbothioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)c1cc(N)cc(N)c1
InChIInChI=1S/C25H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25(29)22-19-23(26)21-24(27)20-22/h19-21H,2-18,26-27H2,1H3
InChIKeyUAVSDZUIAJNRFE-UHFFFAOYSA-N
XLogP7.80
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 3,5-diaminobenzoate
CID 22501528
O-pentyl 4-pentylbenzenecarbothioate
CID 164522964
tetradecyl 3-aminobenzoate
CID 139931873
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
6-methoxyhexyl 3,5-diaminobenzoate
CID 143490079
tetradecyl 4-aminobenzoate
CID 66970570
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
CID 87972145
CID 87972145
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
O-tridecyl ethanethioate
CID 140979354

Frequently Asked Questions

What is the IUPAC name of O-octadecyl 3,5-diaminobenzenecarbothioate?
The IUPAC name of O-octadecyl 3,5-diaminobenzenecarbothioate (CID 141261307) is O-octadecyl 3,5-diaminobenzenecarbothioate.
What is the SMILES notation for O-octadecyl 3,5-diaminobenzenecarbothioate?
The canonical SMILES for O-octadecyl 3,5-diaminobenzenecarbothioate is CCCCCCCCCCCCCCCCCCOC(=S)c1cc(N)cc(N)c1.
What is the InChIKey of O-octadecyl 3,5-diaminobenzenecarbothioate?
The InChIKey is UAVSDZUIAJNRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25(29)22-19-23(26)21-24(27)20-22/h19-21H,2-18,26-27H2,1H3.
What are the key properties of O-octadecyl 3,5-diaminobenzenecarbothioate?
O-octadecyl 3,5-diaminobenzenecarbothioate has a molecular weight of 420.71 g/mol, XLogP of 7.80, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-octadecyl 3,5-diaminobenzenecarbothioate is sourced from PubChem (CID 141261307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).