1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea

C20H24N4O2S — CID 145420207

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cccc(/C=N/NC(=S)NC2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C20H24N4O2S/c25-18-8-4-7-16(19(18)26)13-21-23-20(27)22-17-9-11-24(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17,25-26H,9-12,14H2,(H2,22,23,27)/b21-13+
InChIKeyKACTXBZFANXHMK-FYJGNVAPSA-N
MW384.51 g/mol
LogP2.56
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea

1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 145420207) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID145420207
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cccc(/C=N/NC(=S)NC2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C20H24N4O2S/c25-18-8-4-7-16(19(18)26)13-21-23-20(27)22-17-9-11-24(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17,25-26H,9-12,14H2,(H2,22,23,27)/b21-13+
InChIKeyKACTXBZFANXHMK-FYJGNVAPSA-N
XLogP2.56
TPSA80.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11936735
1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
CID 17264882
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
CID 16748721
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide
CID 138741424
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
CID 8657958

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea (CID 145420207) is 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea is Oc1cccc(/C=N/NC(=S)NC2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is KACTXBZFANXHMK-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H24N4O2S/c25-18-8-4-7-16(19(18)26)13-21-23-20(27)22-17-9-11-24(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17,25-26H,9-12,14H2,(H2,22,23,27)/b21-13+.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea?
1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 384.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 145420207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).