benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate

C20H23N3OS — CID 168612077

IUPACbenzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OC2CCCC2)cc1)SCc1ccccc1
InChIInChI=1S/C20H23N3OS/c21-20(25-15-17-6-2-1-3-7-17)23-22-14-16-10-12-19(13-11-16)24-18-8-4-5-9-18/h1-3,6-7,10-14,18H,4-5,8-9,15H2,(H2,21,23)
InChIKeyQRSBRYHDRBCCFF-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.59
Rot. Bonds6

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

benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612077) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612077
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Namebenzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OC2CCCC2)cc1)SCc1ccccc1
InChIInChI=1S/C20H23N3OS/c21-20(25-15-17-6-2-1-3-7-17)23-22-14-16-10-12-19(13-11-16)24-18-8-4-5-9-18/h1-3,6-7,10-14,18H,4-5,8-9,15H2,(H2,21,23)
InChIKeyQRSBRYHDRBCCFF-UHFFFAOYSA-N
XLogP4.59
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.59
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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Related Compounds

benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611477
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
CID 168601273
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
1,2-bis[(4-cyclopentyloxyphenyl)methylideneamino]guanidine
CID 123913472
N-[(4-cyclopentyloxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839835
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate (CID 168612077) is benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(OC2CCCC2)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is QRSBRYHDRBCCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c21-20(25-15-17-6-2-1-3-7-17)23-22-14-16-10-12-19(13-11-16)24-18-8-4-5-9-18/h1-3,6-7,10-14,18H,4-5,8-9,15H2,(H2,21,23).
What are the key properties of benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 353.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).