1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea

C10H11Cl2N3OS — CID 3742423

IUPAC1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea
SMILESCNC(=S)N=CNOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11Cl2N3OS/c1-13-10(17)14-6-15-16-5-7-2-3-8(11)4-9(7)12/h2-4,6H,5H2,1H3,(H2,13,14,15,17)
InChIKeyQSIWCXBQJSETIC-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.55
Rot. Bonds4

About 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea

1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea (PubChem CID 3742423) has the molecular formula C10H11Cl2N3OS and a molecular weight of 292.19 g/mol. Its IUPAC name is 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea
PubChem CID3742423
Molecular FormulaC10H11Cl2N3OS
Molecular Weight292.19 g/mol
Exact Mass291.00
IUPAC Name1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea
SMILESCNC(=S)N=CNOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11Cl2N3OS/c1-13-10(17)14-6-15-16-5-7-2-3-8(11)4-9(7)12/h2-4,6H,5H2,1H3,(H2,13,14,15,17)
InChIKeyQSIWCXBQJSETIC-UHFFFAOYSA-N
XLogP2.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-({[(2,4-dichlorobenzyl)oxy]imino}methyl)-N'-methylthiourea
CID 16413681
N-[(2,6-dichlorobenzyl)oxy]-N-[(methoxyimino)methyl]urea
CID 135512313
N-({[(2,6-dichlorobenzyl)oxy]imino}methyl)-N'-methylthiourea
CID 16413682
N-[(2,4-dichlorobenzyl)oxy]-N-[(methoxyimino)methyl]urea
CID 135512312
1-[[(2,6-Dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea
CID 3840269
1-[(2,4-Dichlorophenyl)methoxy]-3-(methoxyiminomethyl)urea
CID 135486300
1-[(2,6-Dichlorophenyl)methoxy]-3-(methoxyiminomethyl)urea
CID 135438249
(1Z)-1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea
CID 5910235
1-[(2,4-Dichlorophenyl)methoxy]-3-(hydroxyiminomethyl)urea
CID 135435217
(E)-N-(2,4-Dichlorobenzyloxycarbamoyl)-N'-hydroxyformimidamide
CID 135716779
1-[(2,6-dichlorophenyl)methoxy]-3-[(E)-(methoxyimino)methyl]urea
CID 135915421
1-[(2,4-dichlorophenyl)methoxy]-3-[(Z)-hydroxyiminomethyl]urea
CID 136713964

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea?
The IUPAC name of 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea (CID 3742423) is 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea.
What is the SMILES notation for 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea?
The canonical SMILES for 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea is CNC(=S)N=CNOCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea?
The InChIKey is QSIWCXBQJSETIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3OS/c1-13-10(17)14-6-15-16-5-7-2-3-8(11)4-9(7)12/h2-4,6H,5H2,1H3,(H2,13,14,15,17).
What are the key properties of 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea?
1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea has a molecular weight of 292.19 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea is sourced from PubChem (CID 3742423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).