(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C16H14Cl2N4OS — CID 9447641

IUPAC(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C1\NC(=S)NC1=O
InChIInChI=1S/C16H14Cl2N4OS/c1-8-10(6-14-15(23)20-16(24)19-14)9(2)22(21-8)7-11-12(17)4-3-5-13(11)18/h3-6H,7H2,1-2H3,(H2,19,20,23,24)/b14-6-
InChIKeySBUXIXAAPCYFNH-NSIKDUERSA-N
MW381.29 g/mol
LogP3.20
Rot. Bonds3

About (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 9447641) has the molecular formula C16H14Cl2N4OS and a molecular weight of 381.29 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID9447641
Molecular FormulaC16H14Cl2N4OS
Molecular Weight381.29 g/mol
Exact Mass380.03
IUPAC Name(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C1\NC(=S)NC1=O
InChIInChI=1S/C16H14Cl2N4OS/c1-8-10(6-14-15(23)20-16(24)19-14)9(2)22(21-8)7-11-12(17)4-3-5-13(11)18/h3-6H,7H2,1-2H3,(H2,19,20,23,24)/b14-6-
InChIKeySBUXIXAAPCYFNH-NSIKDUERSA-N
XLogP3.20
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 2113378
6-amino-1-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylpyridin-2-one
CID 45114468
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N',N'-dimethylprop-2-enehydrazide
CID 9092581
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450
N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026527
N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013477
(5Z)-5-[(2,6-difluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2463851
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22202990
2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774414
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22202959
3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 55241676
(5E)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17024978

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 9447641) is (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C1\NC(=S)NC1=O.
What is the InChIKey of (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SBUXIXAAPCYFNH-NSIKDUERSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS/c1-8-10(6-14-15(23)20-16(24)19-14)9(2)22(21-8)7-11-12(17)4-3-5-13(11)18/h3-6H,7H2,1-2H3,(H2,19,20,23,24)/b14-6-.
What are the key properties of (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 381.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 9447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).