benzyl N'-(cyclopentylideneamino)carbamimidothioate

C13H17N3S — CID 6536766

IUPACbenzyl N'-(cyclopentylideneamino)carbamimidothioate
SMILESN/C(=N/N=C1CCCC1)SCc1ccccc1
InChIInChI=1S/C13H17N3S/c14-13(16-15-12-8-4-5-9-12)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,14,16)
InChIKeyBTYNYQNOGFJKCH-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.16
Rot. Bonds3

About benzyl N'-(cyclopentylideneamino)carbamimidothioate

benzyl N'-(cyclopentylideneamino)carbamimidothioate (PubChem CID 6536766) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is benzyl N'-(cyclopentylideneamino)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-(cyclopentylideneamino)carbamimidothioate
PubChem CID6536766
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Namebenzyl N'-(cyclopentylideneamino)carbamimidothioate
SMILESN/C(=N/N=C1CCCC1)SCc1ccccc1
InChIInChI=1S/C13H17N3S/c14-13(16-15-12-8-4-5-9-12)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,14,16)
InChIKeyBTYNYQNOGFJKCH-UHFFFAOYSA-N
XLogP3.16
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.16
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'-(cyclopentylideneamino)carbamimidothioate?
The IUPAC name of benzyl N'-(cyclopentylideneamino)carbamimidothioate (CID 6536766) is benzyl N'-(cyclopentylideneamino)carbamimidothioate.
What is the SMILES notation for benzyl N'-(cyclopentylideneamino)carbamimidothioate?
The canonical SMILES for benzyl N'-(cyclopentylideneamino)carbamimidothioate is N/C(=N/N=C1CCCC1)SCc1ccccc1.
What is the InChIKey of benzyl N'-(cyclopentylideneamino)carbamimidothioate?
The InChIKey is BTYNYQNOGFJKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-13(16-15-12-8-4-5-9-12)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,14,16).
What are the key properties of benzyl N'-(cyclopentylideneamino)carbamimidothioate?
benzyl N'-(cyclopentylideneamino)carbamimidothioate has a molecular weight of 247.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-(cyclopentylideneamino)carbamimidothioate is sourced from PubChem (CID 6536766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).