N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide

C20H18F5N3OS — CID 54302302

IUPACN-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H18F5N3OS/c1-26-19(30)20(11-5-4-8-27-9-11)7-3-2-6-13(20)28-29-10-12-14(21)16(23)18(25)17(24)15(12)22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,26,30)
InChIKeySFCBBKVMOXIDCM-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.71
Rot. Bonds5

About N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide

N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 54302302) has the molecular formula C20H18F5N3OS and a molecular weight of 443.44 g/mol. Its IUPAC name is N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID54302302
Molecular FormulaC20H18F5N3OS
Molecular Weight443.44 g/mol
Exact Mass443.11
IUPAC NameN-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1=NOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H18F5N3OS/c1-26-19(30)20(11-5-4-8-27-9-11)7-3-2-6-13(20)28-29-10-12-14(21)16(23)18(25)17(24)15(12)22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,26,30)
InChIKeySFCBBKVMOXIDCM-UHFFFAOYSA-N
XLogP4.71
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 54302302) is N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCCC1=NOCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is SFCBBKVMOXIDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3OS/c1-26-19(30)20(11-5-4-8-27-9-11)7-3-2-6-13(20)28-29-10-12-14(21)16(23)18(25)17(24)15(12)22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,26,30).
What are the key properties of N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 443.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 54302302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).