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

C17H19NS — CID 166985131

IUPACN-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESC=NC(=S)C12CC3CC1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C17H19NS/c1-18-15(19)17-9-12-7-14(17)10-16(8-12,11-17)13-5-3-2-4-6-13/h2-6,12,14H,1,7-11H2
InChIKeyRWTFXFLQCCIOMR-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.16
Rot. Bonds2

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

N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (PubChem CID 166985131) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.

Molecular Properties

Compound NameN-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
PubChem CID166985131
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC NameN-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESC=NC(=S)C12CC3CC1CC(c1ccccc1)(C3)C2
InChIInChI=1S/C17H19NS/c1-18-15(19)17-9-12-7-14(17)10-16(8-12,11-17)13-5-3-2-4-6-13/h2-6,12,14H,1,7-11H2
InChIKeyRWTFXFLQCCIOMR-UHFFFAOYSA-N
XLogP4.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985132
1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
CID 166985109
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166909038
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone
CID 11741375
(5R,7R)-3-phenyl-N-prop-2-enyladamantane-1-carboxamide
CID 98185678
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435
1-(4-aminophenyl)tricyclo[3.3.1.03,7]nonan-3-amine
CID 67017816
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
CID 175628303

Frequently Asked Questions

What is the IUPAC name of N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The IUPAC name of N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (CID 166985131) is N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.
What is the SMILES notation for N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The canonical SMILES for N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is C=NC(=S)C12CC3CC1CC(c1ccccc1)(C3)C2.
What is the InChIKey of N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The InChIKey is RWTFXFLQCCIOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-18-15(19)17-9-12-7-14(17)10-16(8-12,11-17)13-5-3-2-4-6-13/h2-6,12,14H,1,7-11H2.
What are the key properties of N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide has a molecular weight of 269.41 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is sourced from PubChem (CID 166985131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).