1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea

C15H11Cl4N3S — CID 74990545

IUPAC1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea
SMILESNC(Cc1c(Cl)cccc1Cl)=NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl4N3S/c16-8-4-5-13(12(19)6-8)21-15(23)22-14(20)7-9-10(17)2-1-3-11(9)18/h1-6H,7H2,(H3,20,21,22,23)
InChIKeyMHVKSENQEFUIBU-UHFFFAOYSA-N
MW407.15 g/mol
LogP5.60
Rot. Bonds3

About 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea

1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea (PubChem CID 74990545) has the molecular formula C15H11Cl4N3S and a molecular weight of 407.15 g/mol. Its IUPAC name is 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea
PubChem CID74990545
Molecular FormulaC15H11Cl4N3S
Molecular Weight407.15 g/mol
Exact Mass404.94
IUPAC Name1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea
SMILESNC(Cc1c(Cl)cccc1Cl)=NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl4N3S/c16-8-4-5-13(12(19)6-8)21-15(23)22-14(20)7-9-10(17)2-1-3-11(9)18/h1-6H,7H2,(H3,20,21,22,23)
InChIKeyMHVKSENQEFUIBU-UHFFFAOYSA-N
XLogP5.60
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.15
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-amino-2-(2,6-dichlorophenyl)ethanimidamide
CID 76923044
2,6-dichloro-N-(2,4-dichlorophenyl)benzamide
CID 3637585
(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea
CID 170856386
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(2,4-dichlorophenyl)-2-propylguanidine
CID 62380712
2-(2,6-dichlorophenyl)-N'-methoxyethanimidamide
CID 12728425
N-[2-(benzylamino)-5-chlorophenyl]-2-(2,6-dichlorophenyl)acetamide
CID 2538159
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
3-amino-N-(2,4-dichlorophenyl)pyrazole-1-carbothioamide
CID 146506906
1-(2,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687856
methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate
CID 2730434

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea (CID 74990545) is 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea is NC(Cc1c(Cl)cccc1Cl)=NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is MHVKSENQEFUIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4N3S/c16-8-4-5-13(12(19)6-8)21-15(23)22-14(20)7-9-10(17)2-1-3-11(9)18/h1-6H,7H2,(H3,20,21,22,23).
What are the key properties of 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea?
1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 407.15 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 74990545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).