benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate

C21H25N3OS — CID 168611477

IUPACbenzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(COC2CCCC2)cc1)SCc1ccccc1
InChIInChI=1S/C21H25N3OS/c22-21(26-16-19-6-2-1-3-7-19)24-23-14-17-10-12-18(13-11-17)15-25-20-8-4-5-9-20/h1-3,6-7,10-14,20H,4-5,8-9,15-16H2,(H2,22,24)
InChIKeyYHRRTSOJJZVKEB-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.73
Rot. Bonds7

About benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611477) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611477
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Namebenzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(COC2CCCC2)cc1)SCc1ccccc1
InChIInChI=1S/C21H25N3OS/c22-21(26-16-19-6-2-1-3-7-19)24-23-14-17-10-12-18(13-11-17)15-25-20-8-4-5-9-20/h1-3,6-7,10-14,20H,4-5,8-9,15-16H2,(H2,22,24)
InChIKeyYHRRTSOJJZVKEB-UHFFFAOYSA-N
XLogP4.73
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate (CID 168611477) is benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(COC2CCCC2)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is YHRRTSOJJZVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c22-21(26-16-19-6-2-1-3-7-19)24-23-14-17-10-12-18(13-11-17)15-25-20-8-4-5-9-20/h1-3,6-7,10-14,20H,4-5,8-9,15-16H2,(H2,22,24).
What are the key properties of benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 367.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).