6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

C17H19NS — CID 166909038

IUPAC6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESC=C1C2CC3(c4ccccc4)CC1C(C(N)=S)(C2)C3
InChIInChI=1S/C17H19NS/c1-11-12-7-16(13-5-3-2-4-6-13)9-14(11)17(8-12,10-16)15(18)19/h2-6,12,14H,1,7-10H2,(H2,18,19)
InChIKeyGTAQIQALGQVGIB-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.59
Rot. Bonds2

About 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (PubChem CID 166909038) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.

Molecular Properties

Compound Name6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
PubChem CID166909038
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESC=C1C2CC3(c4ccccc4)CC1C(C(N)=S)(C2)C3
InChIInChI=1S/C17H19NS/c1-11-12-7-16(13-5-3-2-4-6-13)9-14(11)17(8-12,10-16)15(18)19/h2-6,12,14H,1,7-10H2,(H2,18,19)
InChIKeyGTAQIQALGQVGIB-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The IUPAC name of 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (CID 166909038) is 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.
What is the SMILES notation for 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The canonical SMILES for 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is C=C1C2CC3(c4ccccc4)CC1C(C(N)=S)(C2)C3.
What is the InChIKey of 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The InChIKey is GTAQIQALGQVGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-11-12-7-16(13-5-3-2-4-6-13)9-14(11)17(8-12,10-16)15(18)19/h2-6,12,14H,1,7-10H2,(H2,18,19).
What are the key properties of 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide has a molecular weight of 269.41 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is sourced from PubChem (CID 166909038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).