benzyl N'-(cycloheptylideneamino)carbamimidothioate

C15H21N3S — CID 6536765

IUPACbenzyl N'-(cycloheptylideneamino)carbamimidothioate
SMILESN/C(=N/N=C1CCCCCC1)SCc1ccccc1
InChIInChI=1S/C15H21N3S/c16-15(19-12-13-8-4-3-5-9-13)18-17-14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-12H2,(H2,16,18)
InChIKeyWOQBDPZGGGBJDX-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.94
Rot. Bonds3

About benzyl N'-(cycloheptylideneamino)carbamimidothioate

benzyl N'-(cycloheptylideneamino)carbamimidothioate (PubChem CID 6536765) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is benzyl N'-(cycloheptylideneamino)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-(cycloheptylideneamino)carbamimidothioate
PubChem CID6536765
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Namebenzyl N'-(cycloheptylideneamino)carbamimidothioate
SMILESN/C(=N/N=C1CCCCCC1)SCc1ccccc1
InChIInChI=1S/C15H21N3S/c16-15(19-12-13-8-4-3-5-9-13)18-17-14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-12H2,(H2,16,18)
InChIKeyWOQBDPZGGGBJDX-UHFFFAOYSA-N
XLogP3.94
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.94
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'-(cycloheptylideneamino)carbamimidothioate?
The IUPAC name of benzyl N'-(cycloheptylideneamino)carbamimidothioate (CID 6536765) is benzyl N'-(cycloheptylideneamino)carbamimidothioate.
What is the SMILES notation for benzyl N'-(cycloheptylideneamino)carbamimidothioate?
The canonical SMILES for benzyl N'-(cycloheptylideneamino)carbamimidothioate is N/C(=N/N=C1CCCCCC1)SCc1ccccc1.
What is the InChIKey of benzyl N'-(cycloheptylideneamino)carbamimidothioate?
The InChIKey is WOQBDPZGGGBJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c16-15(19-12-13-8-4-3-5-9-13)18-17-14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-12H2,(H2,16,18).
What are the key properties of benzyl N'-(cycloheptylideneamino)carbamimidothioate?
benzyl N'-(cycloheptylideneamino)carbamimidothioate has a molecular weight of 275.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-(cycloheptylideneamino)carbamimidothioate is sourced from PubChem (CID 6536765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).