1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea

C16H13Cl2N3O3S — CID 135577065

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13Cl2N3O3S/c17-11-4-10(15(22)12(18)5-11)7-20-21-16(25)19-6-9-1-2-13-14(3-9)24-8-23-13/h1-5,7,22H,6,8H2,(H2,19,21,25)/b20-7+
InChIKeyYQPLYYGFSMTJHC-IFRROFPPSA-N
MW398.27 g/mol
LogP3.43
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135577065) has the molecular formula C16H13Cl2N3O3S and a molecular weight of 398.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135577065
Molecular FormulaC16H13Cl2N3O3S
Molecular Weight398.27 g/mol
Exact Mass397.01
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13Cl2N3O3S/c17-11-4-10(15(22)12(18)5-11)7-20-21-16(25)19-6-9-1-2-13-14(3-9)24-8-23-13/h1-5,7,22H,6,8H2,(H2,19,21,25)/b20-7+
InChIKeyYQPLYYGFSMTJHC-IFRROFPPSA-N
XLogP3.43
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 135577103
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
CID 9213315
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 2798082
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046
2-(4-chlorophenyl)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135531713
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
CID 8896575
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9147478

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (CID 135577065) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is YQPLYYGFSMTJHC-IFRROFPPSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3S/c17-11-4-10(15(22)12(18)5-11)7-20-21-16(25)19-6-9-1-2-13-14(3-9)24-8-23-13/h1-5,7,22H,6,8H2,(H2,19,21,25)/b20-7+.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 398.27 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135577065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).