benzyl N'-(cyclooctylideneamino)carbamimidothioate

C16H23N3S — CID 11820965

IUPACbenzyl N'-(cyclooctylideneamino)carbamimidothioate
SMILESN/C(=N/N=C1CCCCCCC1)SCc1ccccc1
InChIInChI=1S/C16H23N3S/c17-16(20-13-14-9-5-4-6-10-14)19-18-15-11-7-2-1-3-8-12-15/h4-6,9-10H,1-3,7-8,11-13H2,(H2,17,19)
InChIKeyUGEHAJHRFHIQLH-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.33
Rot. Bonds3

About benzyl N'-(cyclooctylideneamino)carbamimidothioate

benzyl N'-(cyclooctylideneamino)carbamimidothioate (PubChem CID 11820965) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is benzyl N'-(cyclooctylideneamino)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-(cyclooctylideneamino)carbamimidothioate
PubChem CID11820965
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Namebenzyl N'-(cyclooctylideneamino)carbamimidothioate
SMILESN/C(=N/N=C1CCCCCCC1)SCc1ccccc1
InChIInChI=1S/C16H23N3S/c17-16(20-13-14-9-5-4-6-10-14)19-18-15-11-7-2-1-3-8-12-15/h4-6,9-10H,1-3,7-8,11-13H2,(H2,17,19)
InChIKeyUGEHAJHRFHIQLH-UHFFFAOYSA-N
XLogP4.33
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N'-(cyclooctylideneamino)carbamimidothioate?
The IUPAC name of benzyl N'-(cyclooctylideneamino)carbamimidothioate (CID 11820965) is benzyl N'-(cyclooctylideneamino)carbamimidothioate.
What is the SMILES notation for benzyl N'-(cyclooctylideneamino)carbamimidothioate?
The canonical SMILES for benzyl N'-(cyclooctylideneamino)carbamimidothioate is N/C(=N/N=C1CCCCCCC1)SCc1ccccc1.
What is the InChIKey of benzyl N'-(cyclooctylideneamino)carbamimidothioate?
The InChIKey is UGEHAJHRFHIQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c17-16(20-13-14-9-5-4-6-10-14)19-18-15-11-7-2-1-3-8-12-15/h4-6,9-10H,1-3,7-8,11-13H2,(H2,17,19).
What are the key properties of benzyl N'-(cyclooctylideneamino)carbamimidothioate?
benzyl N'-(cyclooctylideneamino)carbamimidothioate has a molecular weight of 289.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-(cyclooctylideneamino)carbamimidothioate is sourced from PubChem (CID 11820965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).