(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea

C16H16Cl2N6O2S — CID 170856383

IUPAC(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea
SMILESON/C(=N\C(=S)Nc1ccc(Cl)cc1Cl)c1cncc(N2CCOCC2)n1
InChIInChI=1S/C16H16Cl2N6O2S/c17-10-1-2-12(11(18)7-10)21-16(27)22-15(23-25)13-8-19-9-14(20-13)24-3-5-26-6-4-24/h1-2,7-9,25H,3-6H2,(H2,21,22,23,27)
InChIKeyHEROMOKIARQAAO-UHFFFAOYSA-N
MW427.32 g/mol
LogP2.74
Rot. Bonds3

About (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea

(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea (PubChem CID 170856383) has the molecular formula C16H16Cl2N6O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea
PubChem CID170856383
Molecular FormulaC16H16Cl2N6O2S
Molecular Weight427.32 g/mol
Exact Mass426.04
IUPAC Name(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea
SMILESON/C(=N\C(=S)Nc1ccc(Cl)cc1Cl)c1cncc(N2CCOCC2)n1
InChIInChI=1S/C16H16Cl2N6O2S/c17-10-1-2-12(11(18)7-10)21-16(27)22-15(23-25)13-8-19-9-14(20-13)24-3-5-26-6-4-24/h1-2,7-9,25H,3-6H2,(H2,21,22,23,27)
InChIKeyHEROMOKIARQAAO-UHFFFAOYSA-N
XLogP2.74
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-pyrazin-2-ylmethylidene]thiourea
CID 170856386
N-(2,4-dichlorophenyl)-2-methyl-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109365493
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea
CID 23961809
N-(2,4-dichlorophenyl)-4-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109082935
N-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)pyridine-4-carboxamide
CID 109083093
2,4-dichloro-N-(morpholin-4-ylmethyl)aniline
CID 4525296
N-(4-chloro-2-methylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 34232545
N-(2,4-dichlorophenyl)-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278402
6-morpholin-4-yl-N-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 84574004
N-(2,4-dichlorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 27825531
N-(2,5-dichlorophenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324340
N-(2,4-dichlorophenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102982

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea?
The IUPAC name of (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea (CID 170856383) is (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea.
What is the SMILES notation for (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea?
The canonical SMILES for (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea is ON/C(=N\C(=S)Nc1ccc(Cl)cc1Cl)c1cncc(N2CCOCC2)n1.
What is the InChIKey of (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea?
The InChIKey is HEROMOKIARQAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O2S/c17-10-1-2-12(11(18)7-10)21-16(27)22-15(23-25)13-8-19-9-14(20-13)24-3-5-26-6-4-24/h1-2,7-9,25H,3-6H2,(H2,21,22,23,27).
What are the key properties of (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea?
(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea has a molecular weight of 427.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea is sourced from PubChem (CID 170856383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).