(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea

C12H9Cl2N5OS — CID 170856386

IUPAC(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea
SMILESON/C(=N\C(=S)Nc1ccc(Cl)cc1Cl)c1cnccn1
InChIInChI=1S/C12H9Cl2N5OS/c13-7-1-2-9(8(14)5-7)17-12(21)18-11(19-20)10-6-15-3-4-16-10/h1-6,20H,(H2,17,18,19,21)
InChIKeyIWTHLKORLVREHE-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.91
Rot. Bonds2

About (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea

(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea (PubChem CID 170856386) has the molecular formula C12H9Cl2N5OS and a molecular weight of 342.21 g/mol. Its IUPAC name is (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea
PubChem CID170856386
Molecular FormulaC12H9Cl2N5OS
Molecular Weight342.21 g/mol
Exact Mass340.99
IUPAC Name(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea
SMILESON/C(=N\C(=S)Nc1ccc(Cl)cc1Cl)c1cnccn1
InChIInChI=1S/C12H9Cl2N5OS/c13-7-1-2-9(8(14)5-7)17-12(21)18-11(19-20)10-6-15-3-4-16-10/h1-6,20H,(H2,17,18,19,21)
InChIKeyIWTHLKORLVREHE-UHFFFAOYSA-N
XLogP2.91
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea?
The IUPAC name of (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea (CID 170856386) is (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea.
What is the SMILES notation for (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea?
The canonical SMILES for (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea is ON/C(=N\C(=S)Nc1ccc(Cl)cc1Cl)c1cnccn1.
What is the InChIKey of (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea?
The InChIKey is IWTHLKORLVREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5OS/c13-7-1-2-9(8(14)5-7)17-12(21)18-11(19-20)10-6-15-3-4-16-10/h1-6,20H,(H2,17,18,19,21).
What are the key properties of (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea?
(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea has a molecular weight of 342.21 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea is sourced from PubChem (CID 170856386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).