(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

C22H16ClF2N5O2S — CID 23599078

IUPAC(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
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](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)/t12-,16-,19-/m0/s1
InChIKeyOBHPPFZKLXRNDY-UVIMBBFXSA-N
MW487.92 g/mol
LogP3.79
Rot. Bonds2

About (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

(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 (PubChem CID 23599078) has the molecular formula C22H16ClF2N5O2S and a molecular weight of 487.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23599078
Molecular FormulaC22H16ClF2N5O2S
Molecular Weight487.92 g/mol
Exact Mass487.07
IUPAC Name(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
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](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)/t12-,16-,19-/m0/s1
InChIKeyOBHPPFZKLXRNDY-UVIMBBFXSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=S)Nc4c(F)cccc4F)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of (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?
The InChIKey is OBHPPFZKLXRNDY-UVIMBBFXSA-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)/t12-,16-,19-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 23599078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).