N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

C21H18F2N4OS — CID 9240132

IUPACN-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)N/N=C\c3c(F)cccc3F)cc2)n1
InChIInChI=1S/C21H18F2N4OS/c1-13-10-14(2)26-21(25-13)29-12-15-6-8-16(9-7-15)20(28)27-24-11-17-18(22)4-3-5-19(17)23/h3-11H,12H2,1-2H3,(H,27,28)/b24-11-
InChIKeyKHYHWNFJRFOGHB-MYKKPKGFSA-N
MW412.47 g/mol
LogP4.43
Rot. Bonds6

About N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 9240132) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID9240132
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)N/N=C\c3c(F)cccc3F)cc2)n1
InChIInChI=1S/C21H18F2N4OS/c1-13-10-14(2)26-21(25-13)29-12-15-6-8-16(9-7-15)20(28)27-24-11-17-18(22)4-3-5-19(17)23/h3-11H,12H2,1-2H3,(H,27,28)/b24-11-
InChIKeyKHYHWNFJRFOGHB-MYKKPKGFSA-N
XLogP4.43
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 16556080
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215678
N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 16556101
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
CID 7930001
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903945
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 16556106
N-[(E)-(2-fluoro-6-hydroxyphenyl)methylideneamino]benzamide
CID 135937131
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(3-methylphenoxy)butanoyl]benzohydrazide
CID 16546756

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 9240132) is N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C\c3c(F)cccc3F)cc2)n1.
What is the InChIKey of N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is KHYHWNFJRFOGHB-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c1-13-10-14(2)26-21(25-13)29-12-15-6-8-16(9-7-15)20(28)27-24-11-17-18(22)4-3-5-19(17)23/h3-11H,12H2,1-2H3,(H,27,28)/b24-11-.
What are the key properties of N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 412.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,6-difluorophenyl)methylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 9240132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).