benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate

C22H28N4OS — CID 168612049

IUPACbenzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1CN1CCCCC1
InChIInChI=1S/C22H28N4OS/c1-27-21-11-10-19(14-20(21)16-26-12-6-3-7-13-26)15-24-25-22(23)28-17-18-8-4-2-5-9-18/h2,4-5,8-11,14-15H,3,6-7,12-13,16-17H2,1H3,(H2,23,25)
InChIKeyFSWXGWBRQDKVST-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.26
Rot. Bonds7

About benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612049) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612049
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Namebenzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1CN1CCCCC1
InChIInChI=1S/C22H28N4OS/c1-27-21-11-10-19(14-20(21)16-26-12-6-3-7-13-26)15-24-25-22(23)28-17-18-8-4-2-5-9-18/h2,4-5,8-11,14-15H,3,6-7,12-13,16-17H2,1H3,(H2,23,25)
InChIKeyFSWXGWBRQDKVST-UHFFFAOYSA-N
XLogP4.26
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612770
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate (CID 168612049) is benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate is COc1ccc(C=NN=C(N)SCc2ccccc2)cc1CN1CCCCC1.
What is the InChIKey of benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is FSWXGWBRQDKVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-27-21-11-10-19(14-20(21)16-26-12-6-3-7-13-26)15-24-25-22(23)28-17-18-8-4-2-5-9-18/h2,4-5,8-11,14-15H,3,6-7,12-13,16-17H2,1H3,(H2,23,25).
What are the key properties of benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 396.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).