benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate

C20H25N3OS — CID 168611472

IUPACbenzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCCCCOCc1ccccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C20H25N3OS/c1-2-3-13-24-15-19-12-8-7-11-18(19)14-22-23-20(21)25-16-17-9-5-4-6-10-17/h4-12,14H,2-3,13,15-16H2,1H3,(H2,21,23)
InChIKeyNFAJGADJHBKDCN-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.59
Rot. Bonds9

About benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611472) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611472
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Namebenzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCCCCOCc1ccccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C20H25N3OS/c1-2-3-13-24-15-19-12-8-7-11-18(19)14-22-23-20(21)25-16-17-9-5-4-6-10-17/h4-12,14H,2-3,13,15-16H2,1H3,(H2,21,23)
InChIKeyNFAJGADJHBKDCN-UHFFFAOYSA-N
XLogP4.59
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611686
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate
CID 168611325

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate (CID 168611472) is benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate is CCCCOCc1ccccc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is NFAJGADJHBKDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-2-3-13-24-15-19-12-8-7-11-18(19)14-22-23-20(21)25-16-17-9-5-4-6-10-17/h4-12,14H,2-3,13,15-16H2,1H3,(H2,21,23).
What are the key properties of benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 355.51 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).