1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea

C16H15N3O4S — CID 135577103

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)NCc2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C16H15N3O4S/c20-12-3-1-10(5-13(12)21)8-18-19-16(24)17-7-11-2-4-14-15(6-11)23-9-22-14/h1-6,8,20-21H,7,9H2,(H2,17,19,24)/b18-8+
InChIKeySWYFBMVYIBNQQK-QGMBQPNBSA-N
MW345.38 g/mol
LogP1.82
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135577103) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID135577103
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N/NC(=S)NCc2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C16H15N3O4S/c20-12-3-1-10(5-13(12)21)8-18-19-16(24)17-7-11-2-4-14-15(6-11)23-9-22-14/h1-6,8,20-21H,7,9H2,(H2,17,19,24)/b18-8+
InChIKeySWYFBMVYIBNQQK-QGMBQPNBSA-N
XLogP1.82
TPSA95.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135577065
2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 9212722
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
CID 9213315
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(4-tert-butylphenyl)methylideneamino]oxamide
CID 3126769
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9147478
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
CID 6861405
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea (CID 135577103) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea is Oc1ccc(/C=N/NC(=S)NCc2ccc3c(c2)OCO3)cc1O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is SWYFBMVYIBNQQK-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-12-3-1-10(5-13(12)21)8-18-19-16(24)17-7-11-2-4-14-15(6-11)23-9-22-14/h1-6,8,20-21H,7,9H2,(H2,17,19,24)/b18-8+.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 345.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135577103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).