4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

C22H16ClF2N5O2S — CID 22244233

IUPAC4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESCc1c(N2C(=O)C3C4CC(CN4C(=S)Nc4c(F)cccc4F)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C22H16ClF2N5O2S/c1-10-15(6-5-11(8-26)17(10)23)30-20(31)19-16-7-12(29(19)22(30)32)9-28(16)21(33)27-18-13(24)3-2-4-14(18)25/h2-6,12,16,19H,7,9H2,1H3,(H,27,33)
InChIKeyOBHPPFZKLXRNDY-UHFFFAOYSA-N
MW487.92 g/mol
LogP3.79
Rot. Bonds2

About 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (PubChem CID 22244233) has the molecular formula C22H16ClF2N5O2S and a molecular weight of 487.92 g/mol. Its IUPAC name is 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.

Molecular Properties

Compound Name4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
PubChem CID22244233
Molecular FormulaC22H16ClF2N5O2S
Molecular Weight487.92 g/mol
Exact Mass487.07
IUPAC Name4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESCc1c(N2C(=O)C3C4CC(CN4C(=S)Nc4c(F)cccc4F)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C22H16ClF2N5O2S/c1-10-15(6-5-11(8-26)17(10)23)30-20(31)19-16-7-12(29(19)22(30)32)9-28(16)21(33)27-18-13(24)3-2-4-14(18)25/h2-6,12,16,19H,7,9H2,1H3,(H,27,33)
InChIKeyOBHPPFZKLXRNDY-UHFFFAOYSA-N
XLogP3.79
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 10289013
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244281
2-Chloro-4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 22244286
(1S,6R,7S)-N-(3-chloro-4-fluorophenyl)-4-(4-cyanonaphthalen-1-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599043
2-chloro-4-[(1S,6S,7S)-8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599064
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599078
(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599148
2-Chloro-4-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599262
2-Chloro-4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599264
2-Chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599265
4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599275
2-Chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 23599277

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (CID 22244233) is 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.
What is the SMILES notation for 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The canonical SMILES for 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is Cc1c(N2C(=O)C3C4CC(CN4C(=S)Nc4c(F)cccc4F)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The InChIKey is OBHPPFZKLXRNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O2S/c1-10-15(6-5-11(8-26)17(10)23)30-20(31)19-16-7-12(29(19)22(30)32)9-28(16)21(33)27-18-13(24)3-2-4-14(18)25/h2-6,12,16,19H,7,9H2,1H3,(H,27,33).
What are the key properties of 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide has a molecular weight of 487.92 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is sourced from PubChem (CID 22244233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).