1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide

C24H27NS — CID 166985126

IUPAC1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESNC(=S)C12CC3CC(c4ccccc4)(CC1C3CCc1ccccc1)C2
InChIInChI=1S/C24H27NS/c25-22(26)24-14-18-13-23(16-24,19-9-5-2-6-10-19)15-21(24)20(18)12-11-17-7-3-1-4-8-17/h1-10,18,20-21H,11-16H2,(H2,25,26)
InChIKeyFICHMNSJCXOQMV-UHFFFAOYSA-N
MW361.55 g/mol
LogP5.28
Rot. Bonds5

About 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide

1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide (PubChem CID 166985126) has the molecular formula C24H27NS and a molecular weight of 361.55 g/mol. Its IUPAC name is 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide.

Molecular Properties

Compound Name1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
PubChem CID166985126
Molecular FormulaC24H27NS
Molecular Weight361.55 g/mol
Exact Mass361.19
IUPAC Name1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESNC(=S)C12CC3CC(c4ccccc4)(CC1C3CCc1ccccc1)C2
InChIInChI=1S/C24H27NS/c25-22(26)24-14-18-13-23(16-24,19-9-5-2-6-10-19)15-21(24)20(18)12-11-17-7-3-1-4-8-17/h1-10,18,20-21H,11-16H2,(H2,25,26)
InChIKeyFICHMNSJCXOQMV-UHFFFAOYSA-N
XLogP5.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The IUPAC name of 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide (CID 166985126) is 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide.
What is the SMILES notation for 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The canonical SMILES for 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide is NC(=S)C12CC3CC(c4ccccc4)(CC1C3CCc1ccccc1)C2.
What is the InChIKey of 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The InChIKey is FICHMNSJCXOQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NS/c25-22(26)24-14-18-13-23(16-24,19-9-5-2-6-10-19)15-21(24)20(18)12-11-17-7-3-1-4-8-17/h1-10,18,20-21H,11-16H2,(H2,25,26).
What are the key properties of 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide?
1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide has a molecular weight of 361.55 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide is sourced from PubChem (CID 166985126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).